N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 427267
• 分子式: C24H33F3N2O
• 平均质量: 422.5268296
• 单一同位素质量: 422.25449835
• SMILES: C1(C2(C1)CCCC2)C(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(C1CC21CCCC2)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H33F3N2O/c1-28(22(30)21-16-23(21)10-2-3-11-23)17-19-8-13-29(14-9-19)12-7-18-5-4-6-20(15-18)24(25,26)27/h4-6,15,19,21H,2-3,7-14,16-17H2,1H3
• InChIKey: IGYBALRRYNUTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]spiro[2.4]heptane-1-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4139115
• LogD (pH = 7.4): 3.0309362
• Log P: 4.5877275
• 摩尔折射率: 113.6924 cm^3
• 极化性: 43.061363 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: 4.47
• LOG S: -5.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6