6-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 512604
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H19N3O3S/c20-14-10-13(17-16(22)18-14)15(21)19-8-2-1-4-11(19)6-7-12-5-3-9-23-12/h3,5,9-11H,1-2,4,6-8H2,(H2,17,18,20,22)
• InChIKey: XMNCSKKRUMCJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6932529
• LogD (pH = 7.4): 1.6772029
• Log P: 1.6934626
• 摩尔折射率: 87.7149 cm^3
• 极化性: 33.079544 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.99
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4