N-methyl-3-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 667368
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCC(=O)NC)C1CCN(CC1)C
• Canonical SMILES: CNC(=O)CCc1nc(nn1C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-21-20(26)11-10-19-22-18(9-8-16-6-4-3-5-7-16)23-25(19)17-12-14-24(2)15-13-17/h3-7,17H,8-15H2,1-2H3,(H,21,26)
• InChIKey: QXPHJIOASMXFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N-methyl-3-[2-(1-methylpiperidin-4-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]propanamide
• 别名: N-methyl-3-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.551955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.116949
• LogD (pH = 7.4): 0.6445941
• Log P: 1.8925893
• 摩尔折射率: 115.5868 cm^3
• 极化性: 39.71434 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7