N,N-dimethyl-5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 597170
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1)N(C)C
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H25N3OS/c1-24(2)22-23-13-18(27-22)15-25-12-6-9-17(14-25)21(26)20-11-5-8-16-7-3-4-10-19(16)20/h3-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-2H3
• InChIKey: CESQIEUUKLAMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.280746
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1401334
• LogD (pH = 7.4): 3.8826694
• Log P: 4.4709024
• Molar Refractivity: 111.9903 cm^3
• Polarizability: 43.77789 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.41
• LOG S: -4.16
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4