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

• ChemBase ID: 511009
• Molecular Formular: C16H19N5S2
• Molecular Mass: 345.48556
• Monoisotopic Mass: 345.10818763
• SMILES: n1(c(ncc1)C1CCN(Cc2ncsc2)CC1)Cc1ncsc1
• Canonical SMILES: s1cnc(c1)CN1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C16H19N5S2/c1-4-20(7-14-9-22-11-18-14)5-2-13(1)16-17-3-6-21(16)8-15-10-23-12-19-15/h3,6,9-13H,1-2,4-5,7-8H2
• InChIKey: YAWHKPOUYNOZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8779872
• LogD (pH = 7.4): 1.3145995
• Log P: 1.617618
• Molar Refractivity: 92.6741 cm^3
• Polarizability: 35.430164 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.11
• LOG S: -2.12
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5