1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 360062
• Molecular Formular: C17H21N5S2
• Molecular Mass: 359.51214
• Monoisotopic Mass: 359.1238377
• SMILES: n1(c(ncc1)C1CCN(Cc2c(ncs2)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1ncsc1CN1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H21N5S2/c1-13-16(24-12-19-13)9-21-5-2-14(3-6-21)17-18-4-7-22(17)8-15-10-23-11-20-15/h4,7,10-12,14H,2-3,5-6,8-9H2,1H3
• InChIKey: AUKUWKIBKYBPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): -1.644966
• LogD (pH = 7.4): 0.64870864
• Log P: 1.7999557
• Molar Refractivity: 97.5719 cm^3
• Polarizability: 37.185104 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: 0.58
• LOG S: -1.31
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5