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

• ChemBase编号: 377108
• 分子式: C20H30ClN3O3
• 平均质量: 395.9235
• 单一同位素质量: 395.19756952
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)CCOC)c1cc(Cl)cnc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cncc(c1)Cl)CC1CCCO1
• InChI: InChI=1S/C20H30ClN3O3/c1-26-10-8-23-6-4-16(5-7-23)14-24(15-19-3-2-9-27-19)20(25)17-11-18(21)13-22-12-17/h11-13,16,19H,2-10,14-15H2,1H3
• InChIKey: PXVGTKBNQGNVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 5-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5892105
• LogD (pH = 7.4): 0.075584255
• Log P: 1.5166309
• 摩尔折射率: 107.145 cm^3
• 极化性: 41.413845 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: 0.93
• LOG S: -2.88
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8