(1r,4r)-4-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}cyclohexan-1-ol

• ChemBase编号: 369350
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N[C@@H]1CC[C@H](CC1)O)C1CNCCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)14-10-18-16(19-12-4-6-13(21)7-5-12)20-15(14)11-3-2-8-17-9-11/h10-13,17,21H,2-9H2,1H3,(H,18,19,20)/t11?,12-,13-
• InChIKey: XINILKNPLPPIOQ-VLXSWZPNSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}cyclohexan-1-ol
• 别名: trans-4-{[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]amino}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.025088
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2897012
• LogD (pH = 7.4): -2.0355341
• Log P: -0.15498433
• 摩尔折射率: 94.4185 cm^3
• 极化性: 36.57568 Å^3
• 极化表面积: 104.21 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: 6
• 质子供体: 3
• Log P: -0.82
• LOG S: -0.08
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 4