4-(3-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 736097
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c(NC(=O)N2CC(N(c3cc(OC)ccc3)CC2)(C)C)snc1C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C17H23N5O2S/c1-12-18-15(25-20-12)19-16(23)21-8-9-22(17(2,3)11-21)13-6-5-7-14(10-13)24-4/h5-7,10H,8-9,11H2,1-4H3,(H,18,19,20,23)
• InChIKey: KPKLAFPCSZTEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(3-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(3-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.229854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.10372
• LogD (pH = 7.4): 3.1034524
• Log P: 3.1040766
• 摩尔折射率: 100.5793 cm^3
• 极化性: 36.81448 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.79
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3