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

• ChemBase编号: 584984
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N5O2/c1-16-13-25-21(26-16)15-27(2)22(29)12-20-23(30)24-9-10-28(20)14-17-7-8-18-5-3-4-6-19(18)11-17/h3-8,11,13,20H,9-10,12,14-15H2,1-2H3,(H,24,30)(H,25,26)
• InChIKey: DDYJNKIHKHMMQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90919715
• LogD (pH = 7.4): 0.89540285
• Log P: 1.0052127
• 摩尔折射率: 115.5162 cm^3
• 极化性: 45.792076 Å^3
• 极化表面积: 81.33 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: 2.28
• LOG S: -1.82
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6