2-(4-methoxyphenyl)-N-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 468684
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: C(=O)(N1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1)Cc1nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-23-18(14-28-15)11-21(26)24-9-3-4-17(13-24)12-22-20(25)10-16-5-7-19(27-2)8-6-16/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,22,25)
• InChIKey: YGEKWVMHVQONPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6266046
• LogD (pH = 7.4): 1.6279447
• Log P: 1.6279619
• Molar Refractivity: 108.9882 cm^3
• Polarizability: 42.09784 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: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.38
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6