3-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 395147
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C20H24N4O2S/c1-15-21-9-5-20(22-15)16-3-2-4-19(13-16)24-10-6-17(7-11-24)23-18-8-12-27(25,26)14-18/h2-5,8-9,12-13,17-18,23H,6-7,10-11,14H2,1H3
• InChIKey: GBZNBZAYWXLYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.861946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7797845
• LogD (pH = 7.4): 0.9718667
• Log P: 1.5956944
• 摩尔折射率: 107.157 cm^3
• 极化性: 42.96767 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.75
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4