3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase ID: 430237
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1c(c[nH]c1CCCC)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-2-3-6-20-22-11-17(23-20)13-24-9-4-5-16(12-24)21(25)15-7-8-18-19(10-15)27-14-26-18/h7-8,10-11,16H,2-6,9,12-14H2,1H3,(H,22,23)
• InChIKey: BEFOIHDELFRCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.737051
• LogD (pH = 7.4): 3.030464
• Log P: 3.196873
• Molar Refractivity: 103.1148 cm^3
• Polarizability: 40.22785 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.62
• LOG S: -3.52
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5