2-{1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 731185
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCC(CC2)CCO)nc1)C1CNCCC1
• Canonical SMILES: OCCC1CCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-25(23,24)15-12-19-17(20-16(15)14-3-2-7-18-11-14)21-8-4-13(5-9-21)6-10-22/h12-14,18,22H,2-11H2,1H3
• InChIKey: DRFCQSBRGJUZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidin-4-yl}ethanol
• 别名: 2-{1-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]piperidin-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.921326
• LogD (pH = 7.4): -1.6658809
• Log P: 0.21300468
• 摩尔折射率: 99.1899 cm^3
• 极化性: 38.409004 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -1.05
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5