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

• ChemBase编号: 350024
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C23H23F3N4O2/c24-23(25,26)16-5-1-4-15(14-16)22(31)29-11-8-17(9-12-29)30-20-18(6-2-10-27-20)28-21(30)19-7-3-13-32-19/h1-2,4-6,10,14,17,19H,3,7-9,11-13H2
• InChIKey: JJJAFUXFQKGDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: 2-(tetrahydro-2-furanyl)-3-{1-[3-(trifluoromethyl)benzoyl]-4-piperidinyl}-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): 3.1853428
• LogD (pH = 7.4): 3.1853895
• Log P: 3.18539
• 摩尔折射率: 112.2078 cm^3
• 极化性: 42.37517 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -6.27
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3