1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 446724
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(CN(C(=O)CCc2nc([nH]n2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H27N5O2/c1-14-20-17(22-21-14)9-10-18(25)23-11-12-24(19(2,3)13-23)15-7-5-6-8-16(15)26-4/h5-8H,9-13H2,1-4H3,(H,20,21,22)
• InChIKey: TZJJRLFHSZBRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0239933
• LogD (pH = 7.4): 2.017252
• Log P: 2.0250268
• 摩尔折射率: 102.5623 cm^3
• 极化性: 38.332947 Å^3
• 极化表面积: 74.35 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: 1
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5