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

• ChemBase ID: 690307
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncccc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H21N5O/c26-20(18-6-2-4-10-22-18)24-12-7-16(8-13-24)19-23-11-14-25(19)15-17-5-1-3-9-21-17/h1-6,9-11,14,16H,7-8,12-13,15H2
• InChIKey: HUQKKFXTOMZGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77149254
• LogD (pH = 7.4): 1.4967602
• Log P: 1.5256617
• Molar Refractivity: 98.4228 cm^3
• Polarizability: 37.61162 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: -0.02
• LOG S: -1.73
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4