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

• ChemBase ID: 407791
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: [C@@H]1([C@@H](CN(Cc2cnc(nc2)CCOC)CC1)O)N1CCCCCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-25-11-7-19-20-12-16(13-21-19)14-22-10-6-17(18(24)15-22)23-8-4-2-3-5-9-23/h12-13,17-18,24H,2-11,14-15H2,1H3/t17-,18-/m1/s1
• InChIKey: AEWUJCFYZQEDJC-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2243
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9752614
• LogD (pH = 7.4): -1.8106263
• Log P: 0.9933391
• Molar Refractivity: 100.3334 cm^3
• Polarizability: 38.98812 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -1.15
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5