1-(4-methoxypiperidin-1-yl)-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethan-1-one

• ChemBase编号: 789046
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCC(CC2)OC)CCCC1)CC(C)C
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1(CCCC1)Cc1nc2c(n1CC(C)C)nccc2
• InChI: InChI=1S/C24H36N4O2/c1-18(2)17-28-21(26-20-7-6-12-25-23(20)28)15-24(10-4-5-11-24)16-22(29)27-13-8-19(30-3)9-14-27/h6-7,12,18-19H,4-5,8-11,13-17H2,1-3H3
• InChIKey: PWNXMUFDMCQNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxypiperidin-1-yl)-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethan-1-one
• IUPAC传统名: 1-(4-methoxypiperidin-1-yl)-2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethanone
• 别名: 3-isobutyl-2-({1-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]cyclopentyl}methyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8836088
• LogD (pH = 7.4): 2.8838394
• Log P: 2.8838422
• 摩尔折射率: 117.8547 cm^3
• 极化性: 46.60079 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -6.16
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7