6-(4-hydroxyphenyl)-2-{3-[(3-hydroxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 461253
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)O)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)O
• InChI: InChI=1S/C22H23N3O3/c26-18-8-6-16(7-9-18)20-12-21(28)24-22(23-20)17-4-1-3-15(11-17)13-25-10-2-5-19(27)14-25/h1,3-4,6-9,11-12,19,26-27H,2,5,10,13-14H2,(H,23,24,28)
• InChIKey: BUKLTXLTXWBTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-hydroxyphenyl)-2-{3-[(3-hydroxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(4-hydroxyphenyl)-2-{3-[(3-hydroxypiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-(4-hydroxyphenyl)-2-{3-[(3-hydroxy-1-piperidinyl)methyl]phenyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.8758
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.72262174
• LogD (pH = 7.4): 1.0268621
• Log P: 1.4667294
• 摩尔折射率: 109.7304 cm^3
• 极化性: 41.368393 Å^3
• 极化表面积: 85.16 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: 5
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.29
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4