1-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 532304
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cn1c(CN2CCCC(C2)OCc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C20H24N4O/c1-23-19-9-3-2-8-18(19)22-20(23)14-24-11-5-7-17(13-24)25-15-16-6-4-10-21-12-16/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3
• InChIKey: NLUCLQOBZHZODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-methyl-2-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6696839
• LogD (pH = 7.4): 2.2024548
• Log P: 2.423133
• Molar Refractivity: 98.4453 cm^3
• Polarizability: 39.50694 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -1.97
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5