(3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 645978
• Molecular Formular: C27H38N4O3
• Molecular Mass: 466.61562
• Monoisotopic Mass: 466.2943911
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C27H38N4O3/c1-20-5-10-26(15-29-20)34-19-22-14-23(27(33)28-12-11-24-4-3-13-30(24)2)18-31(17-22)16-21-6-8-25(32)9-7-21/h5-10,15,22-24,32H,3-4,11-14,16-19H2,1-2H3,(H,28,33)/t22-,23+,24?/m0/s1
• InChIKey: JJKOZGHJHHWOLD-XAGPSQNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-(4-hydroxybenzyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.765896
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.458296
• LogD (pH = 7.4): -1.192074
• Log P: 1.304235
• Molar Refractivity: 134.6201 cm^3
• Polarizability: 52.496346 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.42
• LOG S: -3.4
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 9