3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide

• ChemBase编号: 690116
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N(c1nccc2c1cccc2)C(=O)c1cc(CN2CC(CO)CCC2)ccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1nccc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c27-16-18-6-4-12-26(15-18)14-17-5-3-8-20(13-17)23(28)25-22-21-9-2-1-7-19(21)10-11-24-22/h1-3,5,7-11,13,18,27H,4,6,12,14-16H2,(H,24,25,28)
• InChIKey: GZFPXXRDTKESCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide
• IUPAC传统名: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide
• 别名: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-isoquinolin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.916108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5940687
• LogD (pH = 7.4): 2.369114
• Log P: 3.1930063
• 摩尔折射率: 113.1845 cm^3
• 极化性: 43.887993 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5