3-({3-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 543194
• 分子式: C25H34N4O3S
• 平均质量: 470.62746
• 单一同位素质量: 470.23516197
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N2CC(c3c(cnc(n3)C)Cc3ccccc3)CCC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N1CCCC(C1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C25H34N4O3S/c1-19-26-16-22(15-20-7-4-3-5-8-20)25(27-19)21-9-6-12-29(17-21)24(30)10-13-28(2)23-11-14-33(31,32)18-23/h3-5,7-8,16,21,23H,6,9-15,17-18H2,1-2H3
• InChIKey: PZJOAFZCTFXRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({3-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{3-[3-(5-benzyl-2-methyl-4-pyrimidinyl)-1-piperidinyl]-3-oxopropyl}-N-methyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06601412
• LogD (pH = 7.4): 1.476739
• Log P: 1.6430094
• 摩尔折射率: 130.1983 cm^3
• 极化性: 51.055923 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.77
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7