2-[4-(benzyloxy)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 605796
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-24-18-12-20-16(11-17(18)22)19(23)21-9-7-15(8-10-21)25-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,20,22)
• InChIKey: RTJCKUAHRCOGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[4-(benzyloxy)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[4-(benzyloxy)piperidin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.248444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0933754
• LogD (pH = 7.4): 1.08763
• Log P: 1.09345
• 摩尔折射率: 96.344 cm^3
• 极化性: 36.139076 Å^3
• 极化表面积: 67.87 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: 0.35
• LOG S: -3.31
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5