3-(1H-1,3-benzodiazol-2-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 630627
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-21(11-10-20-23-18-8-1-2-9-19(18)24-20)25-13-5-7-17(14-25)27-15-16-6-3-4-12-22-16/h1-4,6,8-9,12,17H,5,7,10-11,13-15H2,(H,23,24)
• InChIKey: SQHLWDZYMLSEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[3-(2-pyridinylmethoxy)-1-piperidinyl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6128684
• LogD (pH = 7.4): 1.8505976
• Log P: 1.8547026
• Molar Refractivity: 102.1063 cm^3
• Polarizability: 41.084614 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.26
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6