5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 581777
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(=O)[nH]cnc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C18H21N3O3/c22-15-8-5-13(6-9-15)4-7-14-3-1-2-10-21(14)18(24)16-11-19-12-20-17(16)23/h5-6,8-9,11-12,14,22H,1-4,7,10H2,(H,19,20,23)
• InChIKey: IUWNKILIUFRWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 5-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.993721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7340057
• LogD (pH = 7.4): 1.7240456
• Log P: 1.7341408
• 摩尔折射率: 90.3108 cm^3
• 极化性: 34.489452 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.46
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4