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

• ChemBase编号: 327307
• 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)CN1CC(OC)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COC1CCCN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4O2/c1-31-20-7-4-11-27(15-20)16-21-23(26-22-9-8-19(25)14-29(21)22)24(30)28-12-10-17-5-2-3-6-18(17)13-28/h2-3,5-6,8-9,14,20H,4,7,10-13,15-16H2,1H3
• InChIKey: GANDASARPSYVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-3-[(3-methoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-chloro-3-[(3-methoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({6-chloro-3-[(3-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): 1.711175
• LogD (pH = 7.4): 2.9806156
• Log P: 3.0917854
• 摩尔折射率: 123.8381 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: 3.6
• LOG S: -3.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3