5-methyl-1'-[4-(trifluoromethyl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 681095
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)C(F)(F)F)nc[nH]2
• InChI: InChI=1S/C19H21F3N4O/c1-25-9-6-15-16(24-12-23-15)18(25)7-10-26(11-8-18)17(27)13-2-4-14(5-3-13)19(20,21)22/h2-5,12H,6-11H2,1H3,(H,23,24)
• InChIKey: JWPVOMZIJJYTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[4-(trifluoromethyl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[4-(trifluoromethyl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[4-(trifluoromethyl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0858362
• LogD (pH = 7.4): 1.4830409
• Log P: 1.8227031
• 摩尔折射率: 96.7371 cm^3
• 极化性: 35.370544 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2