2-(pyridin-2-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 736739
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ncccc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)Cc1ccccn1
• InChI: InChI=1S/C19H21N5OS/c25-18(11-16-3-1-2-6-20-16)23-8-4-15(5-9-23)19-21-7-10-24(19)12-17-13-26-14-22-17/h1-3,6-7,10,13-15H,4-5,8-9,11-12H2
• InChIKey: MOPWFLPDBFJKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(pyridin-2-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 2-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69999766
• LogD (pH = 7.4): 1.3545446
• Log P: 1.3822923
• Molar Refractivity: 99.8395 cm^3
• Polarizability: 38.3464 Å^3
• Polar Surface Area: 63.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -1.97
• Polar Surface Area: 63.91 Å^2