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

• ChemBase编号: 463032
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nnc1)CCC(=O)N(CCc1ccccc1)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCc1nncn1C)CCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-23-13-11-18(12-14-23)25(15-10-17-6-4-3-5-7-17)20(26)9-8-19-22-21-16-24(19)2/h3-7,16,18H,8-15H2,1-2H3
• InChIKey: GFMZAIZRBJIXMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0992105
• LogD (pH = 7.4): -0.34203395
• Log P: 0.74627763
• 摩尔折射率: 105.894 cm^3
• 极化性: 39.879986 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.52
• LOG S: -3.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7