3,5-dimethoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 782624
• Molecular Formular: C21H28N2O6
• Molecular Mass: 404.45682
• Monoisotopic Mass: 404.19473663
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H28N2O6/c1-14-19(29-8-7-28-14)21(25)23-6-4-5-15(13-23)12-22-20(24)16-9-17(26-2)11-18(10-16)27-3/h9-11,15H,4-8,12-13H2,1-3H3,(H,22,24)
• InChIKey: PNRSSVAIYMTVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.26176882
• LogD (pH = 7.4): 0.2617696
• Log P: 0.26176965
• Molar Refractivity: 109.3463 cm^3
• Polarizability: 41.25412 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -4.12
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 4