1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 595250
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1nc2c([nH]1)cccc2)c1cccnc1
• InChI: InChI=1S/C18H20N4O/c23-18(14-4-3-9-19-12-14)7-10-22(11-8-18)13-17-20-15-5-1-2-6-16(15)21-17/h1-6,9,12,23H,7-8,10-11,13H2,(H,20,21)
• InChIKey: STAUVZCEAYRWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42716384
• LogD (pH = 7.4): 0.8987637
• Log P: 1.0226963
• Molar Refractivity: 88.9078 cm^3
• Polarizability: 35.822662 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -1.04
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3