1-(2,2-dimethyloxane-4-carbonyl)-4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 579810
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: n1(c(nc2c1nccc2)CCc1ccc(cc1)OC)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)nccc2
• InChI: InChI=1S/C28H36N4O3/c1-28(2)19-21(14-18-35-28)27(33)31-16-12-22(13-17-31)32-25(30-24-5-4-15-29-26(24)32)11-8-20-6-9-23(34-3)10-7-20/h4-7,9-10,15,21-22H,8,11-14,16-19H2,1-3H3
• InChIKey: YVBCGPRSTSPKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-4-{2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}-2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2481189
• LogD (pH = 7.4): 3.249117
• Log P: 3.2491295
• 摩尔折射率: 135.4177 cm^3
• 极化性: 53.11093 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -5.81
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5