1-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]isoquinoline

• ChemBase ID: 443159
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2c3c(ccn2)cccc3)CCC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N4O/c27-22(20-17-8-2-1-6-15(17)11-12-23-20)26-13-5-7-16(14-26)21-24-18-9-3-4-10-19(18)25-21/h1-4,6,8-12,16H,5,7,13-14H2,(H,24,25)
• InChIKey: NEUFRICIISBMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.0652087
• LogD (pH = 7.4): 3.2605782
• Log P: 3.2638254
• Molar Refractivity: 103.8445 cm^3
• Polarizability: 42.233067 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.62
• LOG S: -5.15
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1