1-cyclopropyl-6-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 758786
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: N1(CC(C(=O)NCCc2cc(C(F)(F)F)ccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c19-18(20,21)14-3-1-2-12(10-14)8-9-22-17(25)13-4-7-16(24)23(11-13)15-5-6-15/h1-3,10,13,15H,4-9,11H2,(H,22,25)
• InChIKey: VOOXFSMFFZDMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.110239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.240568
• LogD (pH = 7.4): 2.2405682
• Log P: 2.2405682
• 摩尔折射率: 87.1129 cm^3
• 极化性: 32.659428 Å^3
• 极化表面积: 49.41 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: 2.29
• LOG S: -4.2
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5