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

• ChemBase编号: 614051
• 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)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(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)15-5-7-16(26-4)8-6-15/h5-8H,9-13H2,1-4H3,(H,20,21,22)
• InChIKey: GTGDDFRGXCTUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 74.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.131259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0104122
• LogD (pH = 7.4): 2.0170784
• Log P: 2.0250268
• 摩尔折射率: 102.5623 cm^3
• 极化性: 38.330822 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5