2-(methoxymethyl)-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 631501
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(COC)ccc2)CC1)Cc1ncccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-29-16-19-6-4-7-20(25-19)22(28)26-12-8-17(9-13-26)21-24-11-14-27(21)15-18-5-2-3-10-23-18/h2-7,10-11,14,17H,8-9,12-13,15-16H2,1H3
• InChIKey: BJHNHJWDLFZDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-(methoxymethyl)-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 2-(methoxymethyl)-6-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.728756
• LogD (pH = 7.4): 1.454009
• Log P: 1.4829103
• Molar Refractivity: 109.4677 cm^3
• Polarizability: 41.987125 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.28
• LOG S: -1.82
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6