1-(3-oxo-3-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 569744
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N3O3S/c22-16-8-11-20(18(24)19-16)12-9-17(23)21-10-2-1-4-14(21)6-7-15-5-3-13-25-15/h3,5,8,11,13-14H,1-2,4,6-7,9-10,12H2,(H,19,22,24)
• InChIKey: JQKKWUFRENIOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-oxo-3-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(3-oxo-3-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}propyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0044844
• LogD (pH = 7.4): 2.002647
• Log P: 2.0045083
• 摩尔折射率: 96.0903 cm^3
• 极化性: 36.741276 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.38
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6