N-(2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 858225
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O/c1-19(31)27-23-10-11-26-21(15-23)8-9-24(28-26)17-29-13-4-7-25(18-29)30-14-12-20-5-2-3-6-22(20)16-30/h2-3,5-6,8-11,15,25H,4,7,12-14,16-18H2,1H3,(H,27,31)
• InChIKey: FYXMZDNHWMCUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.312737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8375849
• LogD (pH = 7.4): 2.6450567
• Log P: 3.6400502
• 摩尔折射率: 126.0153 cm^3
• 极化性: 49.569405 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4