(3S,4S)-4-(3-methoxyphenyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 694146
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CC[C@H]([C@@H](C1)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H27N3O2/c1-3-9-22-11-8-20-19(22)14-21-10-7-17(18(23)13-21)15-5-4-6-16(12-15)24-2/h4-6,8,11-12,17-18,23H,3,7,9-10,13-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: VLGUZSKXEMTYKQ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(3-methoxyphenyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4565735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5808755
• LogD (pH = 7.4): 1.9126866
• Log P: 2.0889134
• Molar Refractivity: 95.5851 cm^3
• Polarizability: 37.082577 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.55
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6