N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-2-carboxamide

• ChemBase编号: 486318
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(scc1CN(C(=O)C1NCCN(C1)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C1NCCN(C1)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4OS/c1-20-9-8-18-15(11-20)17(22)21(2)10-14-12-23-16(19-14)13-6-4-3-5-7-13/h3-7,12,15,18H,8-11H2,1-2H3
• InChIKey: KKGFYTFOCPYTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-2-carboxamide
• 别名: N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3771156
• LogD (pH = 7.4): 0.36113358
• Log P: 1.4740982
• 摩尔折射率: 102.5894 cm^3
• 极化性: 36.6398 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.93
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4