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

• ChemBase ID: 691153
• Molecular Formular: C16H24N4S
• Molecular Mass: 304.45356
• Monoisotopic Mass: 304.17216779
• SMILES: n1c(csc1CN1CC(Cn2cncc2)CCC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C16H24N4S/c1-13(2)15-11-21-16(18-15)10-19-6-3-4-14(8-19)9-20-7-5-17-12-20/h5,7,11-14H,3-4,6,8-10H2,1-2H3
• InChIKey: NVHOAGUQGLNKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0397142
• LogD (pH = 7.4): 1.8611506
• Log P: 2.43874
• Molar Refractivity: 87.0207 cm^3
• Polarizability: 33.558014 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -2.96
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5