N-(cyclopropylmethyl)-N-(propan-2-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 376029
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(N(CC1CC1)C(C)C)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CC(N(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)CC1CC1)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)28(17-20-5-6-20)24(29)22-4-3-13-27(18-22)23-9-14-26(15-10-23)16-21-7-11-25-12-8-21/h7-8,11-12,19-20,22-23H,3-6,9-10,13-18H2,1-2H3
• InChIKey: UKRHJXDCIWRFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(propan-2-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-isopropyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-N-isopropyl-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.545952
• LogD (pH = 7.4): -0.49950302
• Log P: 2.147164
• 摩尔折射率: 118.8478 cm^3
• 极化性: 46.502155 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.69
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7