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

• ChemBase ID: 682582
• Molecular Formular: C21H25ClN2O3S
• Molecular Mass: 420.9528
• Monoisotopic Mass: 420.12744135
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)sc(cc1)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H25ClN2O3S/c1-14-5-9-19(28-14)21(26)24-11-3-4-15(13-24)6-10-20(25)23-16-7-8-18(27-2)17(22)12-16/h5,7-9,12,15H,3-4,6,10-11,13H2,1-2H3,(H,23,25)
• InChIKey: ZHPHWYNQOJZHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.49489
• LogD (pH = 7.4): 4.49489
• Log P: 4.49489
• Molar Refractivity: 113.9023 cm^3
• Polarizability: 42.836468 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: 3.82
• LOG S: -6.55
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5