(2R)-2-cyclohexyl-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 822735
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@@H](C1CCCCC1)O)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C21H27N3O3/c1-27-16-9-5-8-15(12-16)20-22-17-10-11-24(13-18(17)23-20)21(26)19(25)14-6-3-2-4-7-14/h5,8-9,12,14,19,25H,2-4,6-7,10-11,13H2,1H3,(H,22,23)/t19-/m1/s1
• InChIKey: JHLXEZPEJBBDAR-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: (1R)-1-cyclohexyl-2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 11.655318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9954739
• LogD (pH = 7.4): 2.2082126
• Log P: 2.2118175
• 摩尔折射率: 113.3593 cm^3
• 极化性: 40.547577 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.55
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4