(3R,5S)-N-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 776556
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: [C@H]1(C(=O)NC2CC2)CN(C[C@H](C1)CN1CCOCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)C(=O)NC1CC1
• InChI: InChI=1S/C23H35N3O4/c1-28-21-6-3-17(12-22(21)29-2)13-26-15-18(14-25-7-9-30-10-8-25)11-19(16-26)23(27)24-20-4-5-20/h3,6,12,18-20H,4-5,7-11,13-16H2,1-2H3,(H,24,27)/t18-,19-/m1/s1
• InChIKey: OBPMJMYCBCCIHN-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-cyclopropyl-1-(3,4-dimethoxybenzyl)-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.295967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5314817
• LogD (pH = 7.4): -0.39390007
• Log P: 1.1707132
• Molar Refractivity: 116.7879 cm^3
• Polarizability: 45.757145 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -1.01
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6