3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methylpiperidine

• ChemBase ID: 851006
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O3/c1-22(13-16-5-8-19-20(12-16)27-15-26-19)9-3-10-23(14-22)21(25)18-4-2-11-24(18)17-6-7-17/h2,4-5,8,11-12,17H,3,6-7,9-10,13-15H2,1H3
• InChIKey: ZINASOOOCLBNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methylpiperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1-cyclopropylpyrrole-2-carbonyl)-3-methylpiperidine
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7553098
• LogD (pH = 7.4): 3.75531
• Log P: 3.75531
• Molar Refractivity: 103.1486 cm^3
• Polarizability: 39.807415 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -6.66
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4