1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 416865
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)CCc2n(cnn2)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H25N5O2/c1-14-12-22(15-6-4-5-7-16(15)25-3)10-11-23(14)18(24)9-8-17-20-19-13-21(17)2/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: AJLATMGECYGGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70294696
• LogD (pH = 7.4): 0.70347404
• Log P: 0.7034807
• 摩尔折射率: 98.5059 cm^3
• 极化性: 36.50311 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.49
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5