N-(3,5-dimethoxyphenyl)-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 409260
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)c(ncs1)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2scnc2C)cc(c1)OC
• InChI: InChI=1S/C21H27N3O4S/c1-14-20(29-13-22-14)21(26)24-8-4-5-15(12-24)6-7-19(25)23-16-9-17(27-2)11-18(10-16)28-3/h9-11,13,15H,4-8,12H2,1-3H3,(H,23,25)
• InChIKey: RFRXWUVHBVPENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0970204
• LogD (pH = 7.4): 2.097034
• Log P: 2.0970345
• Molar Refractivity: 113.1985 cm^3
• Polarizability: 42.600445 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -4.99
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5