3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 490530
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: c1(c2OCOc2ccc1)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C25H32N2O5/c1-29-21-10-9-19(23(13-21)30-2)14-26-24(28)11-8-18-5-4-12-27(15-18)16-20-6-3-7-22-25(20)32-17-31-22/h3,6-7,9-10,13,18H,4-5,8,11-12,14-17H2,1-2H3,(H,26,28)
• InChIKey: WFKXOHIQEZSPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4898078
• LogD (pH = 7.4): 2.263792
• Log P: 3.1479747
• Molar Refractivity: 122.1065 cm^3
• Polarizability: 47.84026 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -3.49
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7