3-[(3-methylpiperidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 590460
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: N(c1nccs1)C(=O)c1cc(CN2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H21N3OS/c1-13-4-3-8-20(11-13)12-14-5-2-6-15(10-14)16(21)19-17-18-7-9-22-17/h2,5-7,9-10,13H,3-4,8,11-12H2,1H3,(H,18,19,21)
• InChIKey: YFALZGUUQACBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylpiperidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-[(3-methylpiperidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 3-[(3-methylpiperidin-1-yl)methyl]-N-1,3-thiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6411949
• LogD (pH = 7.4): 2.3810067
• Log P: 3.5649092
• Molar Refractivity: 91.4295 cm^3
• Polarizability: 34.403862 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.43
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4