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

• ChemBase编号: 568048
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O4/c24-17(7-6-14-4-2-1-3-5-14)15-8-10-23(11-9-15)18(25)12-16-13-21-20(27)22-19(16)26/h1-5,13,15,17,24H,6-12H2,(H2,21,22,26,27)
• InChIKey: LMOIAVYTNVNUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.60109746
• LogD (pH = 7.4): 0.5988452
• Log P: 0.6011263
• 摩尔折射率: 100.3895 cm^3
• 极化性: 38.61276 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6