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

• ChemBase ID: 482223
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)cyclohexan-1-ol
• Synonyms: trans-4-({4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969989
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07147987
• LogD (pH = 7.4): 0.733262
• Log P: 3.1426625
• Molar Refractivity: 120.4641 cm^3
• Polarizability: 42.001442 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.71
• LOG S: -3.33
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4