(2S)-1-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)propan-2-ol

• ChemBase ID: 670882
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: C1(c2nc(ncc2)NC[C@@H](O)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: C[C@@H](CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)O
• InChI: InChI=1S/C18H23ClN4O/c1-13(24)12-22-17-21-9-6-16(23-17)18(7-10-20-11-8-18)14-4-2-3-5-15(14)19/h2-6,9,13,20,24H,7-8,10-12H2,1H3,(H,21,22,23)/t13-/m0/s1
• InChIKey: SCQQHMCAXLJSDL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)propan-2-ol
• IUPAC Traditional name: (2S)-1-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)propan-2-ol
• Synonyms: (2S)-1-({4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}amino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602908
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.75761795
• LogD (pH = 7.4): 0.047156624
• Log P: 2.4565837
• Molar Refractivity: 108.4915 cm^3
• Polarizability: 37.207592 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -2.5
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5