1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 381188
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)CCc2c(ncs2)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H25N3O2S/c1-14-12-21(16-6-4-5-7-17(16)24-3)10-11-22(14)19(23)9-8-18-15(2)20-13-25-18/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: YZKCBDBNBRMAFM-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-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[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): 2.615025
• LogD (pH = 7.4): 2.6157095
• Log P: 2.6157181
• 摩尔折射率: 100.7508 cm^3
• 极化性: 38.333954 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: 2.34
• LOG S: -3.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5