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

• ChemBase编号: 390750
• 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)CN1CC(CCC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC1CCCN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4O/c1-17-5-4-11-27(13-17)16-21-23(26-22-9-8-20(25)15-29(21)22)24(30)28-12-10-18-6-2-3-7-19(18)14-28/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3
• InChIKey: BEBSKVSCBZAXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-3-[(3-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-chloro-3-[(3-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({6-chloro-3-[(3-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): 1.9763777
• LogD (pH = 7.4): 3.5786338
• Log P: 3.8885353
• 摩尔折射率: 122.197 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: -4.76
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3