(3R,4R)-4-(azepan-1-yl)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-ol

• ChemBase ID: 567890
• Molecular Formular: C20H29ClN4O
• Molecular Mass: 376.92346
• Monoisotopic Mass: 376.20298925
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C20H29ClN4O/c1-15-18(25-12-16(21)6-7-20(25)22-15)13-23-11-8-17(19(26)14-23)24-9-4-2-3-5-10-24/h6-7,12,17,19,26H,2-5,8-11,13-14H2,1H3/t17-,19-/m1/s1
• InChIKey: UWGOKYMQDWFJRM-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2359164
• LogD (pH = 7.4): -0.90918696
• Log P: 1.9878083
• Molar Refractivity: 107.0441 cm^3
• Polarizability: 41.23497 Å^3
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -2.8
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 3