1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 561032
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C22H26N2O3/c1-16-14-19(27-2)9-10-20(16)22(26)17-6-5-13-24(15-17)21(25)11-8-18-7-3-4-12-23-18/h3-4,7,9-10,12,14,17H,5-6,8,11,13,15H2,1-2H3
• InChIKey: UVXSDZOVQDWBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: (4-methoxy-2-methylphenyl){1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.679876
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6450636
• LogD (pH = 7.4): 2.690608
• Log P: 2.6912231
• Molar Refractivity: 104.5509 cm^3
• Polarizability: 40.409542 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.66
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5