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

• ChemBase ID: 629261
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H30N2O5/c1-15-13-18(27-3)7-8-19(15)23-20(25)9-6-17-5-4-10-24(14-17)22(26)21-16(2)28-11-12-29-21/h7-8,13,17H,4-6,9-12,14H2,1-3H3,(H,23,25)
• InChIKey: XZEWFQZWOILNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7650417
• LogD (pH = 7.4): 1.7650424
• Log P: 1.7650424
• Molar Refractivity: 113.4673 cm^3
• Polarizability: 42.50825 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: 2.66
• LOG S: -4.92
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5