1-(3-methylpiperidin-1-yl)-3-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)propan-1-one

• ChemBase编号: 736965
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c2c(CNCCC(=O)N3CC(CCC3)C)cccn2)ncnc1
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H24N6O/c1-14-4-3-9-22(11-14)16(24)6-8-18-10-15-5-2-7-20-17(15)23-13-19-12-21-23/h2,5,7,12-14,18H,3-4,6,8-11H2,1H3
• InChIKey: YKDJHUFZZJVXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)propan-1-one
• 别名: 3-(3-methylpiperidin-1-yl)-3-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0953522
• LogD (pH = 7.4): -0.5414938
• Log P: 0.87842315
• 摩尔折射率: 94.0116 cm^3
• 极化性: 35.380886 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6