N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 329664
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCCC1)Nc1cc2c(cc1OC)OCO2
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Nc1cc2OCOc2cc1OC
• InChI: InChI=1S/C21H24N2O5/c1-25-15-7-5-6-14(10-15)17-8-3-4-9-23(17)21(24)22-16-11-19-20(28-13-27-19)12-18(16)26-2/h5-7,10-12,17H,3-4,8-9,13H2,1-2H3,(H,22,24)
• InChIKey: HKWNMBZMKGAKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: N-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2672598
• LogD (pH = 7.4): 3.2672448
• Log P: 3.26726
• Molar Refractivity: 104.5092 cm^3
• Polarizability: 40.0947 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -4.99
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4