(3R,4R)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 610352
• Molecular Formular: C23H35N5O
• Molecular Mass: 397.5569
• Monoisotopic Mass: 397.28416077
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H35N5O/c1-2-27-13-10-24-23(27)19-26-12-9-21(22(29)18-26)28-16-14-25(15-17-28)11-8-20-6-4-3-5-7-20/h3-7,10,13,21-22,29H,2,8-9,11-12,14-19H2,1H3/t21-,22-/m1/s1
• InChIKey: VNDBZMYLEBVPOY-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2230625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4373515
• LogD (pH = 7.4): 0.37319946
• Log P: 1.6465883
• Molar Refractivity: 118.4937 cm^3
• Polarizability: 46.112606 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.09
• LOG S: -1.64
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6