N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 423573
• Molecular Formular: C25H26N4OS
• Molecular Mass: 430.56514
• Monoisotopic Mass: 430.18273247
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(Cc3sc(nc3)C)CCC2)ccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26N4OS/c1-17-26-14-22(31-17)16-29-11-5-8-20(15-29)25(30)27-21-9-4-7-18(12-21)24-13-19-6-2-3-10-23(19)28-24/h2-4,6-7,9-10,12-14,20,28H,5,8,11,15-16H2,1H3,(H,27,30)
• InChIKey: NPGLHCSJACYFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4075762
• LogD (pH = 7.4): 3.1768556
• Log P: 4.158248
• Molar Refractivity: 126.6393 cm^3
• Polarizability: 50.53435 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.74
• LOG S: -6.36
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5