6-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 828252
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCCN(C1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H21N3O2S/c22-17-9-14(19-11-20-17)13-5-3-7-21(10-13)18(23)16-8-12-4-1-2-6-15(12)24-16/h8-9,11,13H,1-7,10H2,(H,19,20,22)
• InChIKey: LKKYKHHEUPNTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-3H-pyrimidin-4-one
• 别名: 6-[1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)piperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.42915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3950157
• LogD (pH = 7.4): 2.3915098
• Log P: 2.3950894
• 摩尔折射率: 95.3519 cm^3
• 极化性: 35.15186 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.79
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2