N-benzyl-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 467385
• 分子式: C26H31N3O
• 平均质量: 401.54384
• 单一同位素质量: 401.24671263
• SMILES: C(=O)(N(Cc1ccccc1)C)CCC1CCN(Cc2c3c(cncc3)ccc2)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C26H31N3O/c1-28(19-22-6-3-2-4-7-22)26(30)11-10-21-13-16-29(17-14-21)20-24-9-5-8-23-18-27-15-12-25(23)24/h2-9,12,15,18,21H,10-11,13-14,16-17,19-20H2,1H3
• InChIKey: YVLKPEDPLWDXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-methylpropanamide
• 别名: N-benzyl-3-[1-(5-isoquinolinylmethyl)-4-piperidinyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33483177
• LogD (pH = 7.4): 1.6424793
• Log P: 3.7576103
• 摩尔折射率: 122.6802 cm^3
• 极化性: 48.88231 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7