N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 494231
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O2/c26-25(27,28)21-9-7-20(8-10-21)24(31)30(22-11-12-22)18-19-5-4-6-23(17-19)32-16-15-29-13-2-1-3-14-29/h4-10,17,22H,1-3,11-16,18H2
• InChIKey: OBXVOHUXVDOQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9324496
• LogD (pH = 7.4): 3.5896244
• Log P: 5.0504637
• 摩尔折射率: 119.3516 cm^3
• 极化性: 44.721455 Å^3
• 极化表面积: 32.78 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: 5.43
• LOG S: -5.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8