N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 664832
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1scc(n1)C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O2S/c1-16-15-30-21(25-16)14-26(2)22(28)12-20-23(29)24-10-11-27(20)13-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,15,20H,10-14H2,1-2H3,(H,24,29)
• InChIKey: DCVWIZGHMQDRHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.94032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23621762
• LogD (pH = 7.4): 1.6256572
• Log P: 1.7824755
• 摩尔折射率: 117.7698 cm^3
• 极化性: 46.739132 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -1.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6