1-cyclopropyl-N-methyl-6-oxo-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 748653
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: N1(CC(C(=O)N(Cc2ccc(C(F)(F)F)cc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)C(F)(F)F)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H21F3N2O2/c1-22(10-12-2-5-14(6-3-12)18(19,20)21)17(25)13-4-9-16(24)23(11-13)15-7-8-15/h2-3,5-6,13,15H,4,7-11H2,1H3
• InChIKey: PIKFHJNMSVGURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-[4-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.175583
• LogD (pH = 7.4): 2.1755831
• Log P: 2.1755831
• 摩尔折射率: 87.2546 cm^3
• 极化性: 32.657524 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4