N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]cyclohexanecarboxamide

• ChemBase编号: 638247
• 分子式: C23H33F3N2O
• 平均质量: 410.5161296
• 单一同位素质量: 410.25449835
• SMILES: C(c1cc(CCN2CC(CN(C(=O)C3CCCCC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)C1CCCCC1
• InChI: InChI=1S/C23H33F3N2O/c1-27(22(29)20-9-3-2-4-10-20)16-19-8-6-13-28(17-19)14-12-18-7-5-11-21(15-18)23(24,25)26/h5,7,11,15,19-20H,2-4,6,8-10,12-14,16-17H2,1H3
• InChIKey: RICOZIVKAWUCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]cyclohexanecarboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]cyclohexanecarboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.733562
• LogD (pH = 7.4): 3.3114688
• Log P: 4.9505124
• 摩尔折射率: 110.9731 cm^3
• 极化性: 41.945236 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6