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

• ChemBase编号: 627517
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(CC1)CCc1ncccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C21H34N4O2/c1-27-16-11-23-21(26)18-5-4-12-25(17-18)20-8-14-24(15-9-20)13-7-19-6-2-3-10-22-19/h2-3,6,10,18,20H,4-5,7-9,11-17H2,1H3,(H,23,26)
• InChIKey: RWRAQERORXESFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.87539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.318242
• LogD (pH = 7.4): -2.17899
• Log P: 0.641037
• 摩尔折射率: 108.0624 cm^3
• 极化性: 42.31373 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8