(3S,5R)-3-(hydroxymethyl)-N-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 838289
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c24-16-19-12-18(13-22-10-4-5-11-22)14-23(15-19)20(25)21-9-8-17-6-2-1-3-7-17/h1-3,6-7,18-19,24H,4-5,8-16H2,(H,21,25)/t18-,19+/m1/s1
• InChIKey: VNAGCAHJMRKUEO-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-3-(hydroxymethyl)-N-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: (3S,5R)-3-(hydroxymethyl)-N-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: (3S*,5R*)-3-(hydroxymethyl)-N-(2-phenylethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.165848
• LogD (pH = 7.4): -0.89850765
• Log P: 1.2249407
• Molar Refractivity: 101.2131 cm^3
• Polarizability: 39.14194 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.46
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6