5-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 630664
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c23-16-6-3-4-13(10-16)7-8-15-5-1-2-9-22(15)17(24)11-14-12-20-19(26)21-18(14)25/h3-4,6,10,12,15,23H,1-2,5,7-9,11H2,(H2,20,21,25,26)
• InChIKey: GHRXCVOAUVQYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.256222
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.369191
• LogD (pH = 7.4): 1.3632897
• Log P: 1.3692667
• 摩尔折射率: 95.9701 cm^3
• 极化性: 36.83612 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 2.15
• LOG S: -3.06
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5