1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 351612
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: OC1(CCCN(C1)Cc1nc2c([nH]1)cccc2)CN1CCCC1
• InChI: InChI=1S/C18H26N4O/c23-18(13-21-9-3-4-10-21)8-5-11-22(14-18)12-17-19-15-6-1-2-7-16(15)20-17/h1-2,6-7,23H,3-5,8-14H2,(H,19,20)
• InChIKey: PPWXMWQXTLFYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.62
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.5

JChem

• Molar Refractivity: 91.7914 cm^3
• Polarizability: 37.140076 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.491779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5350673
• LogD (pH = 7.4): -1.1178043
• Log P: 1.2528964