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

• ChemBase编号: 824909
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2cc3c(cc2)cccc3)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H29N3O3/c1-25(20-8-12-29-13-9-20)22(27)15-21-23(28)24-10-11-26(21)16-17-6-7-18-4-2-3-5-19(18)14-17/h2-7,14,20-21H,8-13,15-16H2,1H3,(H,24,28)
• InChIKey: NNGSDVQEZOQMPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.338161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06356128
• LogD (pH = 7.4): 1.0777513
• Log P: 1.1558591
• 摩尔折射率: 112.5058 cm^3
• 极化性: 44.949154 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5