{1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol

• ChemBase ID: 777416
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: C(=O)(N1CC(CO)(CCCc2ccccc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1)CCCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-19-25(13-6-10-20-8-2-1-3-9-20)14-7-17-28(18-25)24(30)22-12-5-4-11-21(22)23-26-15-16-27-23/h1-5,8-9,11-12,15-16,29H,6-7,10,13-14,17-19H2,(H,26,27)
• InChIKey: RINYEVPISSAWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• Synonyms: [1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.391989
• LogD (pH = 7.4): 3.9386768
• Log P: 3.957617
• Molar Refractivity: 129.6706 cm^3
• Polarizability: 46.239716 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.34
• LOG S: -5.74
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7