N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 520818
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H29N3O4S/c1-15-24-19(14-30-15)22(27)25-10-4-5-16(13-25)6-9-21(26)23-12-17-7-8-18(28-2)11-20(17)29-3/h7-8,11,14,16H,4-6,9-10,12-13H2,1-3H3,(H,23,26)
• InChIKey: YQGQGFKCYCJTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0490415
• LogD (pH = 7.4): 2.0490446
• Log P: 2.0490446
• Molar Refractivity: 115.9458 cm^3
• Polarizability: 44.4393 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -4.86
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6