N-cyclopentyl-N-propyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 323413
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(C1CCCC1)CCC
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C1CCCC1
• InChI: InChI=1S/C25H40N4O/c1-2-15-29(24-7-3-4-8-24)25(30)22-6-5-16-28(20-22)23-11-17-27(18-12-23)19-21-9-13-26-14-10-21/h9-10,13-14,22-24H,2-8,11-12,15-20H2,1H3
• InChIKey: UMOOROUJGKDEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-propyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-propyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopentyl-N-propyl-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): -1.8658818
• LogD (pH = 7.4): 0.18056898
• Log P: 2.8272362
• 摩尔折射率: 123.4242 cm^3
• 极化性: 48.346516 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: 2.99
• LOG S: -3.46
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7