N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 653279
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N(C(=O)c1cnccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cccnc1)CC1CCCO1
• InChI: InChI=1S/C20H31N3O3/c1-25-13-11-22-9-6-17(7-10-22)15-23(16-19-5-3-12-26-19)20(24)18-4-2-8-21-14-18/h2,4,8,14,17,19H,3,5-7,9-13,15-16H2,1H3
• InChIKey: XJDSQZNUGSZUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1981122
• LogD (pH = 7.4): -0.528522
• Log P: 0.9125862
• 摩尔折射率: 102.3402 cm^3
• 极化性: 39.50394 Å^3
• 极化表面积: 54.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.05
• 极化表面积: 54.9 Å^2