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

• ChemBase ID: 537529
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H21N5O/c26-20(18-5-1-2-9-22-18)24-11-6-17(7-12-24)19-23-10-13-25(19)15-16-4-3-8-21-14-16/h1-5,8-10,13-14,17H,6-7,11-12,15H2
• InChIKey: QEBRNEDBMJPVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6154103
• LogD (pH = 7.4): 1.4133565
• Log P: 1.4441898
• Molar Refractivity: 98.945 cm^3
• Polarizability: 37.610744 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