1-ethyl-3-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 561156
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C22H28N2O3/c1-3-23-16(2)10-13-20(21(23)26)22(27)24-14-5-4-8-18(24)12-11-17-7-6-9-19(25)15-17/h6-7,9-10,13,15,18,25H,3-5,8,11-12,14H2,1-2H3
• InChIKey: CYLPWEKIPHPVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methylpyridin-2-one
• 别名: 1-ethyl-3-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.091294
• LogD (pH = 7.4): 3.0876462
• Log P: 3.0913422
• 摩尔折射率: 108.9613 cm^3
• 极化性: 40.872017 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.67
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5