(2S)-3-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)propane-1,2-diol

• ChemBase ID: 766382
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: C1(c2nc(ncc2)NC[C@H](O)CO)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: OC[C@H](CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)O
• InChI: InChI=1S/C18H23ClN4O2/c19-15-4-2-1-3-14(15)18(6-9-20-10-7-18)16-5-8-21-17(23-16)22-11-13(25)12-24/h1-5,8,13,20,24-25H,6-7,9-12H2,(H,21,22,23)/t13-/m0/s1
• InChIKey: BMBNWVVWLGUPCB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)propane-1,2-diol
• IUPAC Traditional name: (2S)-3-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)propane-1,2-diol
• Synonyms: (2S)-3-({4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}amino)-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.895171
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8045211
• LogD (pH = 7.4): -0.9997494
• Log P: 1.4096737
• Molar Refractivity: 110.0352 cm^3
• Polarizability: 37.84456 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.11
• LOG S: -1.79
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6