2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 590055
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-24-18-7-3-2-6-17(18)23-21(24)13-25-10-4-5-16(12-25)22(26)15-8-9-19-20(11-15)28-14-27-19/h2-3,6-9,11,16H,4-5,10,12-14H2,1H3
• InChIKey: PVGSIGUOQJVUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1-methyl-1,3-benzodiazole
• Synonyms: 1,3-benzodioxol-5-yl{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.495708
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.723662
• LogD (pH = 7.4): 2.992375
• Log P: 3.104234
• Molar Refractivity: 105.5468 cm^3
• Polarizability: 42.203243 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.38
• LOG S: -2.65
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4