1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 491734
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: n1c(csc1CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1scc(n1)C(C)C)C
• InChI: InChI=1S/C22H30N2O2S/c1-15(2)20-14-27-21(23-20)13-24-10-6-8-18(12-24)22(25)17-7-5-9-19(11-17)26-16(3)4/h5,7,9,11,14-16,18H,6,8,10,12-13H2,1-4H3
• InChIKey: MDPUOPODOUVKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.345835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2798283
• LogD (pH = 7.4): 4.518385
• Log P: 4.620463
• Molar Refractivity: 110.6046 cm^3
• Polarizability: 43.076065 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.96
• LOG S: -3.97
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5