4-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 463811
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(Oc1c(CCNC(=O)C2(CCNCC2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1(C)CCNCC1)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-15(7-10-20-11-8-15)14(22)21-9-6-12-4-2-3-5-13(12)23-16(17,18)19/h2-5,20H,6-11H2,1H3,(H,21,22)
• InChIKey: IKQXPNOPSPOMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}piperidine-4-carboxamide
• 别名: 4-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.026182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07230841
• LogD (pH = 7.4): 0.6769057
• Log P: 3.297226
• 摩尔折射率: 76.7331 cm^3
• 极化性: 30.69139 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.02
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6