3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 654657
• Molecular Formular: C24H37N3O3
• Molecular Mass: 415.56888
• Monoisotopic Mass: 415.28349206
• SMILES: N1(C(=O)CN2CCCCCC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C24H37N3O3/c1-19-16-21(30-2)10-11-22(19)25-23(28)12-9-20-8-7-15-27(17-20)24(29)18-26-13-5-3-4-6-14-26/h10-11,16,20H,3-9,12-15,17-18H2,1-2H3,(H,25,28)
• InChIKey: CPIFUTQOEQLNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1-azepanylacetyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4445728
• LogD (pH = 7.4): 2.215298
• Log P: 3.1777837
• Molar Refractivity: 121.694 cm^3
• Polarizability: 46.549187 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -3.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6