1-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 371671
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(c2c(CNC(=O)C3CN(CCC3)CC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-2-26-13-6-10-21(16-26)23(28)25-15-19-9-5-12-24-22(19)27-14-11-18-7-3-4-8-20(18)17-27/h3-5,7-9,12,21H,2,6,10-11,13-17H2,1H3,(H,25,28)
• InChIKey: LCGFLSJHWJHFAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8217965
• LogD (pH = 7.4): 1.1126717
• Log P: 3.1663926
• 摩尔折射率: 114.8035 cm^3
• 极化性: 43.463413 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5