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

• ChemBase编号: 774810
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C25H29F3N2O2/c26-25(27,28)23-10-3-2-9-22(23)24(31)30(20-11-12-20)18-19-7-6-8-21(17-19)32-16-15-29-13-4-1-5-14-29/h2-3,6-10,17,20H,1,4-5,11-16,18H2
• InChIKey: BBQFLVXJSAKTMG-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)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-2-(trifluoromethyl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -5.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 5.43

JChem

• 摩尔折射率: 119.3516 cm^3
• 极化性: 44.72276 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
• 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