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

• ChemBase编号: 778082
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: n1(c(nc2c1nccc2)CCc1ccc(cc1)OC)C1CCN(C(=O)C2N(C)CCCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)C(=O)C1CCCCCN1C)nccc2
• InChI: InChI=1S/C28H37N5O2/c1-31-18-5-3-4-8-25(31)28(34)32-19-15-22(16-20-32)33-26(30-24-7-6-17-29-27(24)33)14-11-21-9-12-23(35-2)13-10-21/h6-7,9-10,12-13,17,22,25H,3-5,8,11,14-16,18-20H2,1-2H3
• InChIKey: ZRAFCTWLHYKFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)-1-methylazepane
• IUPAC传统名: 2-(4-{2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)-1-methylazepane
• 别名: 2-[2-(4-methoxyphenyl)ethyl]-3-{1-[(1-methyl-2-azepanyl)carbonyl]-4-piperidinyl}-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): 0.6914429
• LogD (pH = 7.4): 2.4508834
• Log P: 3.5293617
• 摩尔折射率: 137.5273 cm^3
• 极化性: 53.95049 Å^3
• 极化表面积: 63.49 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: 3.62
• LOG S: -4.25
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5