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

• ChemBase编号: 670277
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N(C(=O)c1ncccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H31N3O3/c1-25-14-12-22-10-7-17(8-11-22)15-23(16-18-5-4-13-26-18)20(24)19-6-2-3-9-21-19/h2-3,6,9,17-18H,4-5,7-8,10-16H2,1H3
• InChIKey: QTEGPXSZNIGIEY-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-2-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8073429
• LogD (pH = 7.4): -0.14260931
• Log P: 1.2984365
• 摩尔折射率: 101.9682 cm^3
• 极化性: 39.50887 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: 0.17
• LOG S: -3.29
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8