1-cyclopentyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 594106
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCC2)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C19H22N4O2/c1-13-16(11-14-5-4-8-20-18(14)21-13)19(25)22-9-10-23(17(24)12-22)15-6-2-3-7-15/h4-5,8,11,15H,2-3,6-7,9-10,12H2,1H3
• InChIKey: PCPFUKHZPMOWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.417635
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9691616
• LogD (pH = 7.4): 0.9691649
• Log P: 0.96916497
• 摩尔折射率: 95.0029 cm^3
• 极化性: 36.303734 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.85
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2