2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 440501
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O/c1-17-6-4-11-26-16-21(24-22(17)26)23(28)27-12-5-9-20(15-27)25-13-10-18-7-2-3-8-19(18)14-25/h2-4,6-8,11,16,20H,5,9-10,12-15H2,1H3
• InChIKey: NYCYHKRZJSGZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-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): 0.6392615
• LogD (pH = 7.4): 2.4157007
• Log P: 3.2053843
• 摩尔折射率: 112.6299 cm^3
• 极化性: 42.209312 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.26
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2