N-(3-methoxyphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 671111
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H28N2O5/c1-15-20(28-13-12-27-15)21(25)23-10-8-16(9-11-23)6-7-19(24)22-17-4-3-5-18(14-17)26-2/h3-5,14,16H,6-13H2,1-2H3,(H,22,24)
• InChIKey: OJBXJTMBHOFIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methoxyphenyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.173667
• LogD (pH = 7.4): 1.1736671
• Log P: 1.1736673
• Molar Refractivity: 108.5031 cm^3
• Polarizability: 40.7477 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.94
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5