{5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 729450
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(OCc3cnccc3)CCC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-12-19-22-17-6-5-15(9-18(17)23-19)20(26)24-8-2-4-16(11-24)27-13-14-3-1-7-21-10-14/h1,3,5-7,9-10,16,25H,2,4,8,11-13H2,(H,22,23)
• InChIKey: QTKMNNLWYOAZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: (5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7170756
• LogD (pH = 7.4): 0.7875367
• Log P: 0.78870285
• Molar Refractivity: 100.6936 cm^3
• Polarizability: 39.63971 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -1.51
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5