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

• ChemBase编号: 589238
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)Cc1ccccn1
• InChI: InChI=1S/C24H33N5O/c1-27(19-22-6-2-3-11-26-22)24(30)21-5-4-14-29(18-21)23-9-15-28(16-10-23)17-20-7-12-25-13-8-20/h2-3,6-8,11-13,21,23H,4-5,9-10,14-19H2,1H3
• InChIKey: WSCWVAZIYJKNQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.48

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5166974
• LogD (pH = 7.4): -1.5504246
• Log P: 1.1814765
• 摩尔折射率: 119.6719 cm^3
• 极化性: 46.713284 Å^3
• 极化表面积: 52.57 Å^2