N-(4-methoxy-2-methylphenyl)-3-[1-(quinolin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 602715
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1c(N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)ccc2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H29N3O2/c1-18-16-21(30-2)11-12-22(18)27-25(29)14-9-19-6-5-15-28(17-19)24-13-10-20-7-3-4-8-23(20)26-24/h3-4,7-8,10-13,16,19H,5-6,9,14-15,17H2,1-2H3,(H,27,29)
• InChIKey: MYVUQNVPHKCQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-[1-(quinolin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-[1-(quinolin-2-yl)piperidin-3-yl]propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-[1-(2-quinolinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9575057
• LogD (pH = 7.4): 5.3975935
• Log P: 5.4076886
• Molar Refractivity: 121.9841 cm^3
• Polarizability: 47.185413 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.85
• LOG S: -7.15
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5