2,6-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 609858
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N4O2/c1-13-4-5-17-15(10-13)16(11-14(2)22-17)19(25)21-6-3-8-23-9-7-20-18(24)12-23/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: PEQVPQNVMNDCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[3-(3-oxo-1-piperazinyl)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.066509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16831101
• LogD (pH = 7.4): 0.622457
• Log P: 0.65180445
• 摩尔折射率: 97.3061 cm^3
• 极化性: 38.202663 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.39
• LOG S: -2.02
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5