3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 753488
• Molecular Formular: C22H32N4O2S
• Molecular Mass: 416.58008
• Monoisotopic Mass: 416.22459728
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H32N4O2S/c1-16-12-18(28-4)8-9-20(16)24-21(27)10-7-17-6-5-11-26(14-17)15-19-13-23-22(29-19)25(2)3/h8-9,12-13,17H,5-7,10-11,14-15H2,1-4H3,(H,24,27)
• InChIKey: QFHZQBJTRJMALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3449613
• LogD (pH = 7.4): 3.1160717
• Log P: 4.0724554
• Molar Refractivity: 120.7578 cm^3
• Polarizability: 45.364765 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.64
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6