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

• ChemBase编号: 555926
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N(C(=O)c1ccncc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccncc1)CC1CCCO1
• InChI: InChI=1S/C20H31N3O3/c1-25-14-12-22-10-6-17(7-11-22)15-23(16-19-3-2-13-26-19)20(24)18-4-8-21-9-5-18/h4-5,8-9,17,19H,2-3,6-7,10-16H2,1H3
• InChIKey: IUUACIFXEGJLQM-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-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.196016
• LogD (pH = 7.4): -0.5284953
• Log P: 0.9125862
• 摩尔折射率: 102.3402 cm^3
• 极化性: 39.503315 Å^3
• 极化表面积: 54.9 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: 0
• Log P: -0.21
• LOG S: -2.97
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8