5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 576768
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H27N3O3S/c1-22(2)20-21-11-16(27-20)13-23-9-5-6-15(12-23)19(24)14-7-8-17(25-3)18(10-14)26-4/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3
• InChIKey: SZCKRGRNQNUVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: (3,4-dimethoxyphenyl)(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539999
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1399745
• LogD (pH = 7.4): 2.7914703
• Log P: 3.1660833
• Molar Refractivity: 108.4665 cm^3
• Polarizability: 41.302612 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.13
• LOG S: -3.1
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4