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

• ChemBase编号: 527322
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H32N4O2/c1-26-13-12-23-10-6-19(7-11-23)24-9-3-5-18(16-24)20(25)22-15-17-4-2-8-21-14-17/h2,4,8,14,18-19H,3,5-7,9-13,15-16H2,1H3,(H,22,25)
• InChIKey: ZSIMQEVYOFFIAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.784575
• LogD (pH = 7.4): -2.5164206
• Log P: 0.32255232
• 摩尔折射率: 103.8852 cm^3
• 极化性: 40.545284 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.23
• LOG S: -2.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7