1-(2,2-dimethyloxane-4-carbonyl)-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 508696
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C27H34N4O2/c1-27(2)19-21(14-18-33-27)26(32)30-16-12-22(13-17-30)31-24(11-10-20-7-4-3-5-8-20)29-23-9-6-15-28-25(23)31/h3-9,15,21-22H,10-14,16-19H2,1-2H3
• InChIKey: OIFZGOFMQPGKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}-2-(2-phenylethyl)-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): 3.4057906
• LogD (pH = 7.4): 3.406788
• Log P: 3.4068007
• 摩尔折射率: 128.9545 cm^3
• 极化性: 50.59904 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -6.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5