N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 839160
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C)Cc1ccccn1
• InChI: InChI=1S/C21H34N4O2/c1-23-12-8-20(9-13-23)24-11-5-6-18(16-24)21(26)25(14-15-27-2)17-19-7-3-4-10-22-19/h3-4,7,10,18,20H,5-6,8-9,11-17H2,1-2H3
• InChIKey: ORRDVROQTRIIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-methyl-N-(pyridin-2-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): -4.525039
• LogD (pH = 7.4): -2.2498257
• Log P: 0.62770027
• 摩尔折射率: 108.2597 cm^3
• 极化性: 42.38808 Å^3
• 极化表面积: 48.91 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: 1.09
• LOG S: -1.56
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7