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

• ChemBase编号: 482223
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C1(c2nc(ncc2)N[C@@H]2CC[C@H](CC2)O)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c22-18-4-2-1-3-17(18)21(10-13-23-14-11-21)19-9-12-24-20(26-19)25-15-5-7-16(27)8-6-15/h1-4,9,12,15-16,23,27H,5-8,10-11,13-14H2,(H,24,25,26)/t15-,16-
• InChIKey: HVSGMJWRFUWWLX-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)cyclohexan-1-ol
• 别名: trans-4-({4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.969989
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.07147987
• LogD (pH = 7.4): 0.733262
• Log P: 3.1426625
• 摩尔折射率: 120.4641 cm^3
• 极化性: 42.001442 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 2.71
• LOG S: -3.33
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4