4-({2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 695576
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H21N5OS/c1-14-17(26-13-22-14)19(25)23-9-4-16(5-10-23)18-21-8-11-24(18)12-15-2-6-20-7-3-15/h2-3,6-8,11,13,16H,4-5,9-10,12H2,1H3
• InChIKey: UVILQGHDAUDKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-({2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 4-[(2-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26892164
• LogD (pH = 7.4): 1.1653268
• Log P: 1.1986142
• Molar Refractivity: 101.0579 cm^3
• Polarizability: 38.07621 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.46
• LOG S: -1.5
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4