N-methyl-2-(1H-1,2,4-triazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

• ChemBase编号: 761794
• 分子式: C21H28F3N5O
• 平均质量: 423.4751296
• 单一同位素质量: 423.2245952
• SMILES: C(=O)(C(n1ncnc1)C)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(C(n1cncn1)C)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H28F3N5O/c1-16(29-15-25-14-26-29)20(30)27(2)13-18-7-10-28(11-8-18)9-6-17-4-3-5-19(12-17)21(22,23)24/h3-5,12,14-16,18H,6-11,13H2,1-2H3
• InChIKey: FGWLFUBMZBTAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1H-1,2,4-triazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-2-(1,2,4-triazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• 别名: N-methyl-2-(1H-1,2,4-triazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39387214
• LogD (pH = 7.4): 1.2233394
• Log P: 2.780133
• 摩尔折射率: 121.94 cm^3
• 极化性: 40.922264 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.48
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7