2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 501321
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(c1c(CC)cccc1)NCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: CCc1ccccc1C(=O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-2-19-7-3-4-8-20(19)21(25)23-14-18-6-5-13-24(16-18)15-17-9-11-22-12-10-17/h3-4,7-12,18H,2,5-6,13-16H2,1H3,(H,23,25)
• InChIKey: IOPPPANRWJGEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.286302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22268611
• LogD (pH = 7.4): 1.9860607
• Log P: 3.0413165
• 摩尔折射率: 102.3013 cm^3
• 极化性: 39.1612 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6