N-(3-chloro-4-methoxyphenyl)-3-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 406698
• Molecular Formular: C20H22Cl2N2O3S
• Molecular Mass: 441.37128
• Monoisotopic Mass: 440.07281893
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)sc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C20H22Cl2N2O3S/c1-27-16-6-5-14(11-15(16)21)23-19(25)9-4-13-3-2-10-24(12-13)20(26)17-7-8-18(22)28-17/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,23,25)
• InChIKey: IVLHTMVMORYYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-chloro-2-thienyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.61907
• LogD (pH = 7.4): 4.61907
• Log P: 4.61907
• Molar Refractivity: 112.8107 cm^3
• Polarizability: 43.058754 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.08
• LOG S: -6.76
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5