(3R,4S)-3,4-dimethyl-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 649873
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c1(ncc(CN2C[C@H]([C@](CC2)(O)C)C)cn1)N1CCCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-14-12-20(9-6-17(14,2)22)13-15-10-18-16(19-11-15)21-7-4-3-5-8-21/h10-11,14,22H,3-9,12-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: GDLYQIAPRHAMAS-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7786099
• LogD (pH = 7.4): 0.9874893
• Log P: 1.7062881
• Molar Refractivity: 90.5605 cm^3
• Polarizability: 34.30188 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -1.95
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3