2-{imidazo[1,2-a]pyridin-3-yl}-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 758221
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n12c(CC(=O)N3CCC(N4Cc5c(CC4)cccc5)CC3)cnc1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)Cc1cnc2n1cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(15-21-16-24-22-7-3-4-11-27(21)22)25-13-9-20(10-14-25)26-12-8-18-5-1-2-6-19(18)17-26/h1-7,11,16,20H,8-10,12-15,17H2
• InChIKey: DJBQCEDQPBUSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 2-[1-(imidazo[1,2-a]pyridin-3-ylacetyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0961235
• LogD (pH = 7.4): 0.17260611
• Log P: 1.7488761
• 摩尔折射率: 112.1104 cm^3
• 极化性: 42.496616 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3