5-{[2-(2-phenylethyl)piperidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 483089
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)S(=O)(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C17H21N3O4S/c21-16-15(12-18-17(22)19-16)25(23,24)20-11-5-4-8-14(20)10-9-13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2,(H2,18,19,21,22)
• InChIKey: HMFTZTMRKWHRHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.256834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6225939
• LogD (pH = 7.4): 1.6167407
• Log P: 1.6226691
• 摩尔折射率: 93.6879 cm^3
• 极化性: 36.670387 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -4.34
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 4