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

• ChemBase ID: 418101
• Molecular Formular: C21H29ClN4O2S
• Molecular Mass: 436.99856
• Monoisotopic Mass: 436.16997487
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1)N(C)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H29ClN4O2S/c1-25(2)21-23-12-17(29-21)14-26-10-4-5-15(13-26)6-9-20(27)24-16-7-8-19(28-3)18(22)11-16/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: GKLNHCWIUUAMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4355845
• LogD (pH = 7.4): 3.2066948
• Log P: 4.1630783
• Molar Refractivity: 120.5214 cm^3
• Polarizability: 45.511692 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: 4.01
• LOG S: -5.41
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6