4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 410764
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccncc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H21N5O/c26-20(18-3-8-21-9-4-18)24-11-5-17(6-12-24)19-23-10-13-25(19)15-16-2-1-7-22-14-16/h1-4,7-10,13-14,17H,5-6,11-12,15H2
• InChIKey: ONEPEFWRZMJBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 3-{[2-(1-isonicotinoyl-4-piperidinyl)-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2267038
• LogD (pH = 7.4): 1.0274701
• Log P: 1.0583395
• Molar Refractivity: 99.317 cm^3
• Polarizability: 37.605152 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: -0.4
• LOG S: -1.4
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4