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

• ChemBase编号: 497674
• 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(CO)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OCC1CCCN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4O2/c25-20-7-8-22-26-23(24(31)28-11-9-18-5-1-2-6-19(18)13-28)21(29(22)14-20)15-27-10-3-4-17(12-27)16-30/h1-2,5-8,14,17,30H,3-4,9-13,15-16H2
• InChIKey: HZDGNSRFXDYELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8993839
• LogD (pH = 7.4): 2.321035
• Log P: 2.4934134
• 摩尔折射率: 124.0269 cm^3
• 极化性: 46.697083 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 2.76
• LOG S: -4.64
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4