3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase ID: 555291
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCc3c(cncc3)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C22H27N3O4/c1-15-13-23-9-6-18(15)14-24-22(27)17-4-5-20(28-3)21(12-17)29-19-7-10-25(11-8-19)16(2)26/h4-6,9,12-13,19H,7-8,10-11,14H2,1-3H3,(H,24,27)
• InChIKey: TWJMNGHQUTWTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(3-methylpyridin-4-yl)methyl]benzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxy-N-[(3-methyl-4-pyridinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.656006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7304049
• LogD (pH = 7.4): 1.0007817
• Log P: 1.0061421
• Molar Refractivity: 110.1787 cm^3
• Polarizability: 42.0408 Å^3
• Polar Surface Area: 80.76 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: 0.32
• LOG S: -3.67
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5