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

• ChemBase编号: 318654
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(CN(C(=O)CCc2c(ncs2)C)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H27N3O2S/c1-15-18(26-14-21-15)9-10-19(24)22-11-12-23(20(2,3)13-22)16-5-7-17(25-4)8-6-16/h5-8,14H,9-13H2,1-4H3
• InChIKey: ZOJGPKAFNMEZRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8821504
• LogD (pH = 7.4): 2.896114
• Log P: 2.8962948
• 摩尔折射率: 105.389 cm^3
• 极化性: 40.1699 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5