5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 537970
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O4/c1-13-16(19(26)22-20(27)21-13)12-18(25)23-9-7-15(8-10-23)17(24)11-14-5-3-2-4-6-14/h2-6,15,17,24H,7-12H2,1H3,(H2,21,22,26,27)
• InChIKey: XAAMSRDSCWCVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.35861456
• LogD (pH = 7.4): 0.35738757
• Log P: 0.35863036
• 摩尔折射率: 101.6076 cm^3
• 极化性: 38.611225 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: 1.68
• LOG S: -3.34
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5