N-(2,4-dimethoxyphenyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 475698
• Molecular Formular: C23H33N3O3S
• Molecular Mass: 431.59142
• Monoisotopic Mass: 431.22426293
• SMILES: n1c(csc1CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C23H33N3O3S/c1-16(2)20-15-30-23(25-20)14-26-11-9-17(10-12-26)5-8-22(27)24-19-7-6-18(28-3)13-21(19)29-4/h6-7,13,15-17H,5,8-12,14H2,1-4H3,(H,24,27)
• InChIKey: NCKKRHMLQNIHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6561359
• LogD (pH = 7.4): 3.364185
• Log P: 3.8467343
• Molar Refractivity: 121.6907 cm^3
• Polarizability: 46.747726 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -4.78
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6