3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 714438
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C22H28N2O3/c1-15(2)20-13-12-19(21(26)23-20)22(27)24-14-4-3-5-17(24)9-6-16-7-10-18(25)11-8-16/h7-8,10-13,15,17,25H,3-6,9,14H2,1-2H3,(H,23,26)
• InChIKey: RELNHNVJWXQRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-isopropyl-1H-pyridin-2-one
• 别名: 3-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-6-isopropyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.478311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3983073
• LogD (pH = 7.4): 3.3947852
• Log P: 3.3983533
• 摩尔折射率: 108.3116 cm^3
• 极化性: 40.871994 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.77
• LOG S: -3.67
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5