N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 608461
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)C
• InChI: InChI=1S/C18H23N5O2S/c1-13-21-15(12-26-13)10-22(2)17(24)9-16-18(25)20-7-8-23(16)11-14-5-3-4-6-19-14/h3-6,12,16H,7-11H2,1-2H3,(H,20,25)
• InChIKey: CWHJXFNWAUWTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.511972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51978844
• LogD (pH = 7.4): -0.3459327
• Log P: -0.34320176
• 摩尔折射率: 98.6405 cm^3
• 极化性: 38.38058 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -0.53
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6