1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 758318
• 分子式: C21H20ClF3N4O2
• 平均质量: 452.8573096
• 单一同位素质量: 452.12268824
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1cc(ccc1Cl)C(F)(F)F)nccc2
• InChI: InChI=1S/C21H20ClF3N4O2/c1-31-12-18-27-17-3-2-8-26-19(17)29(18)14-6-9-28(10-7-14)20(30)15-11-13(21(23,24)25)4-5-16(15)22/h2-5,8,11,14H,6-7,9-10,12H2,1H3
• InChIKey: SIWRFAXCNGUXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-piperidinyl}-2-(methoxymethyl)-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): 3.1716251
• LogD (pH = 7.4): 3.1716802
• Log P: 3.171681
• 摩尔折射率: 109.7263 cm^3
• 极化性: 41.3997 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: 2.47
• LOG S: -5.95
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3