N-(2H-1,3-benzodioxol-5-yl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide

• ChemBase ID: 668111
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-24(13-11-17-6-3-2-4-7-17)19-8-5-12-25(15-19)22(26)23-18-9-10-20-21(14-18)28-16-27-20/h2-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1H3,(H,23,26)
• InChIKey: HCKWQPFZXVKZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-[methyl(2-phenylethyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2576429
• LogD (pH = 7.4): 1.8629555
• Log P: 3.4453397
• Molar Refractivity: 109.7559 cm^3
• Polarizability: 42.011257 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -3.85
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5