2-propyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pentanamide

• ChemBase编号: 833022
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(c2c(CNC(=O)C(CCC)CCC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCCC(C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)CCC
• InChI: InChI=1S/C23H31N3O/c1-3-8-19(9-4-2)23(27)25-16-20-12-7-14-24-22(20)26-15-13-18-10-5-6-11-21(18)17-26/h5-7,10-12,14,19H,3-4,8-9,13,15-17H2,1-2H3,(H,25,27)
• InChIKey: MOCCOMJCKAEVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pentanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-propylpentanamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-propylpentanamide

理论计算性质

JChem

• Acid pKa: 15.697594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5266385
• LogD (pH = 7.4): 5.1671076
• Log P: 5.188848
• 摩尔折射率: 112.088 cm^3
• 极化性: 42.67343 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8