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

• ChemBase ID: 531564
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C20H27N3O3S/c1-13(2)19-22-16(12-27-19)20(24)23-9-5-6-15(11-23)21-14-7-8-17(25-3)18(10-14)26-4/h7-8,10,12-13,15,21H,5-6,9,11H2,1-4H3
• InChIKey: UPQVHCDQNBRVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9237459
• LogD (pH = 7.4): 3.1043208
• Log P: 3.1071892
• Molar Refractivity: 107.8287 cm^3
• Polarizability: 40.672207 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.84
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3