N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 849081
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-18(25-14(2)20-13)19(23)21-16-7-5-9-22(12-16)11-15-6-4-8-17(10-15)24-3/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3,(H,21,23)
• InChIKey: SVQMQAVYJKERSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43912822
• LogD (pH = 7.4): 1.9305588
• Log P: 2.1442401
• Molar Refractivity: 100.3639 cm^3
• Polarizability: 38.434715 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -3.84
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4