2-(4-{3-[(2-methoxyethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 525834
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H31N5O3/c1-28-13-9-23-20(27)15-4-3-10-25(14-15)16-6-11-24(12-7-16)19-17(18(21)26)5-2-8-22-19/h2,5,8,15-16H,3-4,6-7,9-14H2,1H3,(H2,21,26)(H,23,27)
• InChIKey: XPVMUXMTNMLJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.740887
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5417125
• LogD (pH = 7.4): -2.1545568
• Log P: -0.06570275
• 摩尔折射率: 109.163 cm^3
• 极化性: 41.184113 Å^3
• 极化表面积: 100.79 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: 2
• Log P: -0.16
• LOG S: -3.21
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 7