2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 460793
• Molecular Formular: C21H21N5OS
• Molecular Mass: 391.48934
• Monoisotopic Mass: 391.14668132
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5OS/c27-21(19-10-15-4-1-2-6-18(15)24-19)26-8-3-5-16(11-26)20-22-7-9-25(20)12-17-13-28-14-23-17/h1-2,4,6-7,9-10,13-14,16,24H,3,5,8,11-12H2
• InChIKey: CVAKMYZXJBGDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7675644
• LogD (pH = 7.4): 2.3827853
• Log P: 2.4086196
• Molar Refractivity: 109.127 cm^3
• Polarizability: 42.377007 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.18
• LOG S: -3.51
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4