N-benzyl-N-methyl-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-amine

• ChemBase ID: 704343
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1csc(n1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-15(2)19-21-18(14-25-19)20(24)23-11-7-10-17(13-23)22(3)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17H,7,10-13H2,1-3H3
• InChIKey: YBLOKTHVBHBJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8368004
• LogD (pH = 7.4): 2.5291088
• Log P: 3.8911505
• Molar Refractivity: 103.2512 cm^3
• Polarizability: 39.670765 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: 3.71
• LOG S: -3.46
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4