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

• ChemBase ID: 552141
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)c1cccnc1
• InChI: InChI=1S/C20H21N5O/c26-20(17-3-1-7-22-13-17)25-11-2-4-18(15-25)19-23-10-12-24(19)14-16-5-8-21-9-6-16/h1,3,5-10,12-13,18H,2,4,11,14-15H2
• InChIKey: PEOOALWMNNQULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29364645
• LogD (pH = 7.4): 1.1825035
• Log P: 1.2142469
• Molar Refractivity: 99.163 cm^3
• Polarizability: 37.60407 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: -0.26
• LOG S: -1.52
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4