N-methyl-2-[3-oxo-1-(quinolin-4-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 864314
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c2c(ncc1)cccc2
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccnc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-18-16(22)10-15-17(23)20-8-9-21(15)11-12-6-7-19-14-5-3-2-4-13(12)14/h2-7,15H,8-11H2,1H3,(H,18,22)(H,20,23)
• InChIKey: SKLAOSXLAPDPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(quinolin-4-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(quinolin-4-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-2-[3-oxo-1-(quinolin-4-ylmethyl)piperazin-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.155871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2117164
• LogD (pH = 7.4): 0.0350151
• Log P: 0.13917483
• 摩尔折射率: 86.6047 cm^3
• 极化性: 34.88543 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4