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

• ChemBase编号: 514438
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(CC(=O)N(Cc2cc3c(nc2)cccc3)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnc2c(c1)cccc2)C)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)24-9-8-21-20(26)18(24)11-19(25)23(3)13-15-10-16-6-4-5-7-17(16)22-12-15/h4-7,10,12,14,18H,8-9,11,13H2,1-3H3,(H,21,26)
• InChIKey: FDJTXDIXFKDYFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.225795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4529318
• LogD (pH = 7.4): 0.97077703
• Log P: 1.1362339
• 摩尔折射率: 100.6688 cm^3
• 极化性: 40.41589 Å^3
• 极化表面积: 65.54 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: 0.13
• LOG S: -3.21
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5