N-methyl-4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 729276
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: n1c(scc1CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3OS/c1-22-21-23-17(14-26-21)13-24-11-5-8-16(12-24)20(25)19-10-4-7-15-6-2-3-9-18(15)19/h2-4,6-7,9-10,14,16H,5,8,11-13H2,1H3,(H,22,23)
• InChIKey: PGFYWFQDUJXGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: (1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperidin-3-yl)(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.136858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3070521
• LogD (pH = 7.4): 3.6482944
• Log P: 3.7846694
• Molar Refractivity: 107.4492 cm^3
• Polarizability: 41.9307 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.69
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5