N-(3,5-dimethoxyphenyl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 852584
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cnc(s2)N(C)C)cc(c1)OC
• InChI: InChI=1S/C22H32N4O3S/c1-25(2)22-23-13-20(30-22)15-26-9-5-6-16(14-26)7-8-21(27)24-17-10-18(28-3)12-19(11-17)29-4/h10-13,16H,5-9,14-15H2,1-4H3,(H,24,27)
• InChIKey: ZTORBCGENKERTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436079
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6738687
• LogD (pH = 7.4): 2.4449787
• Log P: 3.4013624
• Molar Refractivity: 122.1798 cm^3
• Polarizability: 46.131023 Å^3
• Polar Surface Area: 66.93 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: 3.36
• LOG S: -4.87
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6