N,N-dimethyl-2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetamide

• ChemBase编号: 774704
• 分子式: C20H30F3N3O
• 平均质量: 385.4669096
• 单一同位素质量: 385.23409726
• SMILES: C(c1cc(CCN2CC(CN(CC(=O)N(C)C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC(=O)N(C)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H30F3N3O/c1-24(2)19(27)15-25(3)13-17-7-5-10-26(14-17)11-9-16-6-4-8-18(12-16)20(21,22)23/h4,6,8,12,17H,5,7,9-11,13-15H2,1-3H3
• InChIKey: GZAOJJSVSHCKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetamide
• IUPAC传统名: N,N-dimethyl-2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetamide
• 别名: N~1~,N~1~,N~2~-trimethyl-N~2~-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]glycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.877637
• LogD (pH = 7.4): 0.42614794
• Log P: 2.7285087
• 摩尔折射率: 103.1999 cm^3
• 极化性: 38.697445 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8