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

• ChemBase编号: 450372
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(c1cc(CCNC(=O)C2N(C)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCCCC1C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-21-10-3-2-7-14(21)15(22)20-9-8-12-5-4-6-13(11-12)16(17,18)19/h4-6,11,14H,2-3,7-10H2,1H3,(H,20,22)
• InChIKey: FTMATRFEPYWLBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7050572
• LogD (pH = 7.4): 2.4480834
• Log P: 3.0381916
• 摩尔折射率: 80.0202 cm^3
• 极化性: 29.936224 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.37
• LOG S: -3.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5