N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 438375
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-26-19-7-3-2-6-18(19)25-22(26)14-27-10-4-5-16(13-27)12-24-23(28)17-8-9-20-21(11-17)30-15-29-20/h2-3,6-9,11,16H,4-5,10,12-15H2,1H3,(H,24,28)
• InChIKey: CZZJHNWOGABMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.520517
• LogD (pH = 7.4): 2.1543782
• Log P: 2.507333
• Molar Refractivity: 113.7171 cm^3
• Polarizability: 44.979694 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.55
• LOG S: -4.2
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5