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

• ChemBase编号: 691715
• 分子式: C21H29F3N2O2
• 平均质量: 398.4623696
• 单一同位素质量: 398.21811284
• SMILES: C(=O)(N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C)C1COCC1
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C1COCC1
• InChI: InChI=1S/C21H29F3N2O2/c1-25(20(27)18-8-12-28-15-18)14-17-6-10-26(11-7-17)9-5-16-3-2-4-19(13-16)21(22,23)24/h2-4,13,17-18H,5-12,14-15H2,1H3
• InChIKey: HFZHISYVSLOHNK-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]oxolane-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]oxolane-3-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24601573
• LogD (pH = 7.4): 1.371007
• Log P: 2.927798
• 摩尔折射率: 103.8654 cm^3
• 极化性: 39.022038 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7