3-(2-chlorophenyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 398917
• 分子式: C20H21ClF3N3O
• 平均质量: 411.8484496
• 单一同位素质量: 411.13252465
• SMILES: C(c1cnc(N2CC(NC(=O)CCc3c(Cl)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1ccccc1Cl
• InChI: InChI=1S/C20H21ClF3N3O/c21-17-6-2-1-4-14(17)7-10-19(28)26-16-5-3-11-27(13-16)18-9-8-15(12-25-18)20(22,23)24/h1-2,4,6,8-9,12,16H,3,5,7,10-11,13H2,(H,26,28)
• InChIKey: CLPXAGLSWCNDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• 别名: 3-(2-chlorophenyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.403476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5182686
• LogD (pH = 7.4): 4.7032976
• Log P: 4.7063036
• 摩尔折射率: 103.3494 cm^3
• 极化性: 38.33107 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -7.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5