N-(4-chlorophenyl)-3-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 639794
• Molecular Formular: C24H29ClN2O3
• Molecular Mass: 428.95166
• Monoisotopic Mass: 428.18667048
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-30-22-7-3-2-6-19(22)9-15-24(29)27-16-4-5-18(17-27)8-14-23(28)26-21-12-10-20(25)11-13-21/h2-3,6-7,10-13,18H,4-5,8-9,14-17H2,1H3,(H,26,28)
• InChIKey: NTWLUTFIWWDIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-chlorophenyl)-3-{1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.360882
• LogD (pH = 7.4): 4.360882
• Log P: 4.3608823
• Molar Refractivity: 120.6085 cm^3
• Polarizability: 46.235405 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.95
• LOG S: -6.3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7