N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 515132
• Molecular Formular: C17H29N3OS
• Molecular Mass: 323.49666
• Monoisotopic Mass: 323.20313356
• SMILES: n1c(c(sc1CCCNC(=O)C1CN(C(C)C)CCC1)C)C
• Canonical SMILES: CC(N1CCCC(C1)C(=O)NCCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C17H29N3OS/c1-12(2)20-10-6-7-15(11-20)17(21)18-9-5-8-16-19-13(3)14(4)22-16/h12,15H,5-11H2,1-4H3,(H,18,21)
• InChIKey: ZDKDFIRDUOVSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-isopropylpiperidine-3-carboxamide
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-isopropyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.820424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0604603
• LogD (pH = 7.4): 0.060009036
• Log P: 2.3686414
• Molar Refractivity: 92.3525 cm^3
• Polarizability: 35.726154 Å^3
• Polar Surface Area: 45.23 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: 2.8
• LOG S: -3.95
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6