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

• ChemBase编号: 773034
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(N(C1CC1)CC(C)C)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CC(CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C1CC1)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)16-28(23-5-6-23)24(29)21-4-3-13-27(18-21)22-9-14-26(15-10-22)17-20-7-11-25-12-8-20/h7-8,11-12,19,21-23H,3-6,9-10,13-18H2,1-2H3
• InChIKey: GYBMYBBUPKZCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(2-methylpropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(2-methylpropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-N-isobutyl-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): -2.3900447
• LogD (pH = 7.4): -0.34359545
• Log P: 2.3030717
• 摩尔折射率: 118.6938 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