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

• ChemBase编号: 611345
• 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(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CN(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C22H37N5O/c1-24(2)14-15-25(3)22(28)20-7-5-11-27(18-20)21-8-12-26(13-9-21)17-19-6-4-10-23-16-19/h4,6,10,16,20-21H,5,7-9,11-15,17-18H2,1-3H3
• InChIKey: PLAKTPFCKGKUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-1'-(pyridin-3-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): -6.8411856
• LogD (pH = 7.4): -3.2250106
• Log P: 0.6118484
• 摩尔折射率: 115.7575 cm^3
• 极化性: 45.07223 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