N-methyl-N-[2-(2-methylphenyl)-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide

• ChemBase编号: 645871
• 分子式: C28H33F3N2O2
• 平均质量: 486.5690296
• 单一同位素质量: 486.24941297
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1C)C)C1CCC1
• InChI: InChI=1S/C28H33F3N2O2/c1-19-7-3-4-8-22(19)18-25(32(2)26(34)21-9-5-10-21)20-13-15-33(16-14-20)27(35)23-11-6-12-24(17-23)28(29,30)31/h3-4,6-8,11-12,17,20-21,25H,5,9-10,13-16,18H2,1-2H3
• InChIKey: QCPNXEZSMRATJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[3-(trifluoromethyl)benzoyl]-4-piperidinyl}ethyl)cyclobutanecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.84
• 极化表面积: 40.62 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.6740746
• LogD (pH = 7.4): 5.6740756
• Log P: 5.6740756
• 摩尔折射率: 131.523 cm^3
• 极化性: 49.17426 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7