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

• ChemBase编号: 529836
• 分子式: C23H27F3N2O
• 平均质量: 404.4684896
• 单一同位素质量: 404.20754815
• SMILES: C(c1cc(CCN2CC(CN(C(=O)c3ccccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccccc1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O/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/h2-5,7,9-11,15,19H,6,8,12-14,16-17H2,1H3
• InChIKey: DPVQROISIRWLKZ-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]benzamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]benzamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4829155
• LogD (pH = 7.4): 3.0693707
• Log P: 4.6911845
• 摩尔折射率: 110.4414 cm^3
• 极化性: 40.991066 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: 4.09
• LOG S: -5.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6