methyl 4-[(4-{[3-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate

• ChemBase ID: 490465
• Molecular Formular: C24H25N3O3S
• Molecular Mass: 435.5386
• Monoisotopic Mass: 435.16166268
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C24H25N3O3S/c1-30-24(29)19-7-5-17(6-8-19)14-27-11-9-18(10-12-27)23(28)26-21-4-2-3-20(13-21)22-15-31-16-25-22/h2-8,13,15-16,18H,9-12,14H2,1H3,(H,26,28)
• InChIKey: CHKIXBDGFYQSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-{[3-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(4-{[3-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• Synonyms: methyl 4-{[4-({[3-(1,3-thiazol-4-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2886537
• LogD (pH = 7.4): 3.048505
• Log P: 4.1174006
• Molar Refractivity: 123.2578 cm^3
• Polarizability: 47.94243 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -5.6
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6