1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 634203
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)CCc2ncccc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C22H26N2O3/c1-22(14-17-6-8-19-20(13-17)27-16-26-19)10-4-12-24(15-22)21(25)9-7-18-5-2-3-11-23-18/h2-3,5-6,8,11,13H,4,7,9-10,12,14-16H2,1H3
• InChIKey: IOSKISBKRHUQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 2-{3-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.101002
• LogD (pH = 7.4): 3.1465466
• Log P: 3.1471617
• Molar Refractivity: 102.4761 cm^3
• Polarizability: 40.37879 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.84
• LOG S: -4.44
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5