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

• ChemBase编号: 793480
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2c3c(ccc2)cccc3)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C24H28N4O2S/c1-16-17(2)31-23(27-16)10-11-25-22(29)14-21-24(30)26-12-13-28(21)15-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,21H,10-15H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: PFBWKRYCZAKGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.001277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8356136
• LogD (pH = 7.4): 2.2654233
• Log P: 2.441673
• 摩尔折射率: 122.6288 cm^3
• 极化性: 48.500717 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7