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

• ChemBase ID: 540053
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(CC2COCC2)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C21H32N2O4/c1-25-18-4-5-19(20(13-18)26-2)22-21(24)6-3-16-7-10-23(11-8-16)14-17-9-12-27-15-17/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: APPMSAZRKRFUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.441308
• LogD (pH = 7.4): -0.6982774
• Log P: 2.0341845
• Molar Refractivity: 107.3435 cm^3
• Polarizability: 41.266224 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -2.96
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6