1-[3-(1H-imidazol-2-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 569055
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(17-6-3-5-16(13-17)18-21-8-9-22-18)24-12-4-7-20(26,15-24)14-23-10-1-2-11-23/h3,5-6,8-9,13,26H,1-2,4,7,10-12,14-15H2,(H,21,22)
• InChIKey: XIASKXHZIAIUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6849108
• LogD (pH = 7.4): -0.621896
• Log P: 1.3012117
• Molar Refractivity: 111.9394 cm^3
• Polarizability: 39.34169 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.54
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4