N-[2-(dimethylamino)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 741853
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN(CCNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-24(2)12-10-22-20(26)14-19-21(27)23-11-13-25(19)15-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,19H,10-15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: HKYJHQPZUKJKKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.488093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5033967
• LogD (pH = 7.4): -0.32623482
• Log P: 0.9896415
• 摩尔折射率: 107.1527 cm^3
• 极化性: 42.84468 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7