5-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 654441
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H22N2O3/c22-17-6-3-4-14(12-17)7-9-16-5-1-2-11-21(16)19(24)15-8-10-18(23)20-13-15/h3-4,6,8,10,12-13,16,22H,1-2,5,7,9,11H2,(H,20,23)
• InChIKey: HCEDSKJVRNKUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.433995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1565444
• LogD (pH = 7.4): 2.15265
• Log P: 2.1565962
• 摩尔折射率: 93.4218 cm^3
• 极化性: 35.34958 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.11
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4