1-(2-benzyl-1,3-thiazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 656679
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2S/c1-28-20-11-9-18(10-12-20)24-19-8-5-13-26(15-19)23(27)21-16-29-22(25-21)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,16,19,24H,5,8,13-15H2,1H3
• InChIKey: QHNRPEOUPNCXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzyl-1,3-thiazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2-benzyl-1,3-thiazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.492189
• LogD (pH = 7.4): 3.8485522
• Log P: 3.855678
• Molar Refractivity: 116.886 cm^3
• Polarizability: 44.033703 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -5.9
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5