5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 315172
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C23H27N3O2S/c1-25(2)23-24-13-21(29-23)15-26-10-4-5-19(14-26)22(27)18-7-6-17-12-20(28-3)9-8-16(17)11-18/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3
• InChIKey: QKVATIMXBGVBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)(6-methoxy-2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.420692
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1056328
• LogD (pH = 7.4): 3.8185198
• Log P: 4.3132315
• Molar Refractivity: 118.4535 cm^3
• Polarizability: 46.276512 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.55
• LOG S: -4.17
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4