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

• ChemBase编号: 705211
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: C1(C(=O)N(CCN(C)C)C)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CN(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C)C
• InChI: InChI=1S/C22H37N5O/c1-24(2)15-16-25(3)22(28)20-5-4-12-27(18-20)21-8-13-26(14-9-21)17-19-6-10-23-11-7-19/h6-7,10-11,20-21H,4-5,8-9,12-18H2,1-3H3
• InChIKey: SKAGYQCWLTZDMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.930833
• LogD (pH = 7.4): -3.2529502
• Log P: 0.6118484
• 摩尔折射率: 115.7575 cm^3
• 极化性: 45.071976 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.22
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7