(3R,5R)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 481457
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H35N3O2/c1-2-3-10-23-22(27)20-13-19(15-24-11-4-5-12-24)16-25(17-20)14-18-6-8-21(26)9-7-18/h6-9,19-20,26H,2-5,10-17H2,1H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: IBCDXWMFZXLSBB-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5R)-N-butyl-1-(4-hydroxybenzyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.340344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7337775
• LogD (pH = 7.4): -0.08915501
• Log P: 1.8282883
• Molar Refractivity: 110.9713 cm^3
• Polarizability: 43.203945 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -2.27
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6