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

• ChemBase编号: 503372
• 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)NCc1ncccc1C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1ncccc1C
• InChI: InChI=1S/C24H26N4O2/c1-17-6-5-11-25-21(17)15-27-23(29)14-22-24(30)26-12-13-28(22)16-19-9-4-8-18-7-2-3-10-20(18)19/h2-11,22H,12-16H2,1H3,(H,26,30)(H,27,29)
• InChIKey: ORQPHZLODGNITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.131998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4549447
• LogD (pH = 7.4): 1.9060445
• Log P: 2.072691
• 摩尔折射率: 116.1083 cm^3
• 极化性: 46.25218 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: -1.95
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6