5-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 740511
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H19N3O4S/c1-16(12-6-3-2-4-7-12)8-5-9-19(11-16)24(22,23)13-10-17-15(21)18-14(13)20/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,17,18,20,21)
• InChIKey: JGDUKYADLZFHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(3-methyl-3-phenylpiperidin-1-ylsulfonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.256896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9819015
• LogD (pH = 7.4): 0.9760491
• Log P: 0.9819766
• 摩尔折射率: 89.0138 cm^3
• 极化性: 34.838074 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -5.92
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 2