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

• ChemBase编号: 838289
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3S,5R)-3-(hydroxymethyl)-N-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: (3S,5R)-3-(hydroxymethyl)-N-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: (3S*,5R*)-3-(hydroxymethyl)-N-(2-phenylethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.211953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.165848
• LogD (pH = 7.4): -0.89850765
• Log P: 1.2249407
• 摩尔折射率: 101.2131 cm^3
• 极化性: 39.14194 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.46
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6