(3R,5R)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 436356
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)CN1CCCC1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H35N5O/c30-24(26-10-8-23-15-25-19-27-23)22-14-21(16-28-11-4-5-12-28)17-29(18-22)13-9-20-6-2-1-3-7-20/h1-3,6-7,15,19,21-22H,4-5,8-14,16-18H2,(H,25,27)(H,26,30)/t21-,22-/m1/s1
• InChIKey: ZGTXIVPUEKQOOT-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.101669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.767524
• LogD (pH = 7.4): -1.4702061
• Log P: 1.857938
• 摩尔折射率: 121.6164 cm^3
• 极化性: 47.094486 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.97
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9