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

• ChemBase ID: 717730
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncccc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H22N4O/c23-18(16-3-1-2-8-19-16)21-10-6-15(7-11-21)17-20-9-12-22(17)13-14-4-5-14/h1-3,8-9,12,14-15H,4-7,10-11,13H2
• InChIKey: LNFVPKFPXKESDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0375987
• LogD (pH = 7.4): 1.6874486
• Log P: 1.7179663
• Molar Refractivity: 88.4313 cm^3
• Polarizability: 33.71237 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.59
• LOG S: -1.97
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4