(3R,4R)-4-amino-1-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)piperidin-3-ol

• ChemBase ID: 748115
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: c1(CN2C[C@H]([C@@H](CC2)N)O)c(ccc(c1)Cl)OCCCn1cncc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cc(Cl)ccc1OCCCn1cncc1
• InChI: InChI=1S/C18H25ClN4O2/c19-15-2-3-18(25-9-1-6-22-8-5-21-13-22)14(10-15)11-23-7-4-16(20)17(24)12-23/h2-3,5,8,10,13,16-17,24H,1,4,6-7,9,11-12,20H2/t16-,17-/m1/s1
• InChIKey: UPNQKGBOIAUPBY-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-({5-chloro-2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-{5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]benzyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.23859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.308508
• LogD (pH = 7.4): -1.5531508
• Log P: 0.84878576
• Molar Refractivity: 99.1535 cm^3
• Polarizability: 38.714394 Å^3
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -1.67
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 7