N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 753452
• 分子式: C28H27F3N2O2
• 平均质量: 480.5213896
• 单一同位素质量: 480.20246277
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C28H27F3N2O2/c29-28(30,31)25-10-8-24(9-11-25)27(34)33(19-22-14-16-32-17-15-22)18-21-6-12-26(13-7-21)35-20-23-4-2-1-3-5-23/h1-2,6-17,23H,3-5,18-20H2
• InChIKey: FJVCNHHCPNTKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(4-pyridinylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8654537
• LogD (pH = 7.4): 5.9734316
• Log P: 5.975051
• 摩尔折射率: 131.2966 cm^3
• 极化性: 48.661327 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.54
• LOG S: -7.66
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8