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

• ChemBase编号: 773463
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cncc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1ccncc1C
• InChI: InChI=1S/C24H26N4O2/c1-17-14-25-9-8-21(17)15-27-23(29)13-22-24(30)26-10-11-28(22)16-18-6-7-19-4-2-3-5-20(19)12-18/h2-9,12,14,22H,10-11,13,15-16H2,1H3,(H,26,30)(H,27,29)
• InChIKey: YZWALQYTVYBGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.120259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48268542
• LogD (pH = 7.4): 1.9032432
• Log P: 1.991219
• 摩尔折射率: 116.6305 cm^3
• 极化性: 46.250294 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: 2.95
• LOG S: -2.59
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6