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

• ChemBase编号: 545569
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(CC1)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COC1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4O2/c1-31-20-9-11-27(12-10-20)16-21-23(26-22-7-6-19(25)15-29(21)22)24(30)28-13-8-17-4-2-3-5-18(17)14-28/h2-7,15,20H,8-14,16H2,1H3
• InChIKey: XYOQYBCKBAQPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-3-[(4-methoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-chloro-3-[(4-methoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({6-chloro-3-[(4-methoxy-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0552449
• LogD (pH = 7.4): 2.467015
• Log P: 2.6343825
• 摩尔折射率: 124.0589 cm^3
• 极化性: 46.76889 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.78
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3