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

• ChemBase编号: 768126
• 分子式: C18H22F3N5O
• 平均质量: 381.3953896
• 单一同位素质量: 381.17764501
• SMILES: c1(n(cnn1)C)CN1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1nncn1C
• InChI: InChI=1S/C18H22F3N5O/c1-25-12-23-24-16(25)11-26-7-3-4-13(10-26)9-22-17(27)14-5-2-6-15(8-14)18(19,20)21/h2,5-6,8,12-13H,3-4,7,9-11H2,1H3,(H,22,27)
• InChIKey: SCUBOTMZBWYHEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.586365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08695761
• LogD (pH = 7.4): 1.3013164
• Log P: 1.3967682
• 摩尔折射率: 98.1844 cm^3
• 极化性: 35.259083 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6