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

• ChemBase编号: 379393
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(N1C(CN(c2ccc(cc2)C)CC1)C)Nc1nc(ns1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C16H21N5OS/c1-11-4-6-14(7-5-11)20-8-9-21(12(2)10-20)16(22)18-15-17-13(3)19-23-15/h4-7,12H,8-10H2,1-3H3,(H,17,18,19,22)
• InChIKey: RRKAZSVPJHTBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.224593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6312551
• LogD (pH = 7.4): 3.6442237
• Log P: 3.6450272
• 摩尔折射率: 94.5191 cm^3
• 极化性: 34.198975 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.53
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2