(3R,4R)-4-(azepan-1-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 333467
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H28N4O2/c26-19-15-25(14-9-18(19)24-12-5-1-2-6-13-24)21(27)17-8-4-3-7-16(17)20-22-10-11-23-20/h3-4,7-8,10-11,18-19,26H,1-2,5-6,9,12-15H2,(H,22,23)/t18-,19-/m1/s1
• InChIKey: XUVDZYOUCNKUBU-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1491382
• LogD (pH = 7.4): -0.3958447
• Log P: 1.8089848
• Molar Refractivity: 116.2774 cm^3
• Polarizability: 41.188797 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.52
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3