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

• ChemBase编号: 608953
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: n1c(c(sc1CNC(=O)CC1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C23H26N4O2S/c1-15-16(2)30-22(26-15)13-25-21(28)12-20-23(29)24-9-10-27(20)14-17-7-8-18-5-3-4-6-19(18)11-17/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: TVKYTGKAZLLJAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.480058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0471323
• LogD (pH = 7.4): 2.1368697
• Log P: 2.2046602
• 摩尔折射率: 117.9294 cm^3
• 极化性: 46.657574 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: 3.29
• LOG S: -3.26
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6