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

• ChemBase编号: 346969
• 分子式: C22H29F3N2O2
• 平均质量: 410.4730696
• 单一同位素质量: 410.21811284
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc(C(F)(F)F)ccc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)C(F)(F)F)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H29F3N2O2/c1-26(13-17-8-5-9-19(12-17)22(23,24)25)21(29)18-10-11-20(28)27(15-18)14-16-6-3-2-4-7-16/h5,8-9,12,16,18H,2-4,6-7,10-11,13-15H2,1H3
• InChIKey: DEDGQJQWDMPWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[3-(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): 3.8243015
• LogD (pH = 7.4): 3.8243017
• Log P: 3.8243017
• 摩尔折射率: 105.7884 cm^3
• 极化性: 39.942497 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 4.43
• LOG S: -4.67
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5