2-{6-chloro-3-[(2-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 544146
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1C(C)CCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCCCC1C)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4O/c1-17-6-4-5-12-27(17)16-21-23(26-22-10-9-20(25)15-29(21)22)24(30)28-13-11-18-7-2-3-8-19(18)14-28/h2-3,7-10,15,17H,4-6,11-14,16H2,1H3
• InChIKey: BXHMBZBIGLORHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-3-[(2-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-chloro-3-[(2-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({6-chloro-3-[(2-methyl-1-piperidinyl)methyl]imidazo[1,2-a]pyridin-2-yl}carbonyl)-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): 2.1280456
• LogD (pH = 7.4): 3.6800776
• Log P: 3.9401376
• 摩尔折射率: 122.1442 cm^3
• 极化性: 46.069405 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: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.54
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3