4-methoxy-N,3-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 440441
• 分子式: C25H31F3N2O2
• 平均质量: 448.5210496
• 单一同位素质量: 448.2337629
• SMILES: C(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H31F3N2O2/c1-18-14-21(9-10-23(18)32-3)24(31)29(2)16-20-7-5-12-30(17-20)13-11-19-6-4-8-22(15-19)25(26,27)28/h4,6,8-10,14-15,20H,5,7,11-13,16-17H2,1-3H3
• InChIKey: WXGKIFDVAHFHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N,3-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-methoxy-N,3-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]benzamide
• 别名: 4-methoxy-N,3-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8322705
• LogD (pH = 7.4): 3.4124634
• Log P: 5.0469346
• 摩尔折射率: 121.9458 cm^3
• 极化性: 45.292374 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6