N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 836532
• 分子式: C18H21F4N3O2
• 平均质量: 387.3718528
• 单一同位素质量: 387.15698981
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(NC(=O)N2CCC(CC2)C(=O)N2CCCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F4N3O2/c19-14-9-13(18(20,21)22)10-15(11-14)23-17(27)25-7-3-12(4-8-25)16(26)24-5-1-2-6-24/h9-12H,1-8H2,(H,23,27)
• InChIKey: KEEHIVAQHMIFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.676605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4646304
• LogD (pH = 7.4): 2.4646287
• Log P: 2.4646308
• 摩尔折射率: 93.1197 cm^3
• 极化性: 33.63556 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3