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

• ChemBase编号: 735776
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1csc(n1)C
• InChI: InChI=1S/C22H24N4O2S/c1-15-25-19(14-29-15)12-24-21(27)11-20-22(28)23-8-9-26(20)13-16-6-7-17-4-2-3-5-18(17)10-16/h2-7,10,14,20H,8-9,11-13H2,1H3,(H,23,28)(H,24,27)
• InChIKey: RFURMPKJWILJRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38079166
• LogD (pH = 7.4): 1.4877914
• Log P: 1.5587995
• 摩尔折射率: 112.8731 cm^3
• 极化性: 44.895775 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.84
• LOG S: -2.79
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6