3-(3-chlorophenyl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase ID: 357243
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-26-20-10-8-18(9-11-20)23-19-6-3-13-24(15-19)21(25)12-7-16-4-2-5-17(22)14-16/h2,4-5,8-11,14,19,23H,3,6-7,12-13,15H2,1H3
• InChIKey: DDZBLWKKMHLWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-chlorophenyl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(3-chlorophenyl)propanoyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.520678
• LogD (pH = 7.4): 3.8753338
• Log P: 3.8824093
• Molar Refractivity: 106.3442 cm^3
• Polarizability: 40.651615 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.28
• LOG S: -5.2
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5