methyl 5-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-5-oxopentanoate

• ChemBase ID: 781326
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CCCC(=O)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-14-9-10-16(12-15(14)2)20-17-6-5-11-21(13-17)18(22)7-4-8-19(23)24-3/h9-10,12,17,20H,4-8,11,13H2,1-3H3
• InChIKey: BMSPLLUNKMSNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5029614
• LogD (pH = 7.4): 2.597939
• Log P: 2.5992956
• Molar Refractivity: 96.0991 cm^3
• Polarizability: 36.500797 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.75
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6