1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 579533
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CN1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-19(16-23-10-3-4-11-23)24-12-5-6-17(14-24)20-22-9-13-25(20)15-18-7-1-2-8-21-18/h1-2,7-9,13,17H,3-6,10-12,14-16H2
• InChIKey: VWJZKNJXYQAUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-({2-[1-(pyrrolidin-1-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2193556
• LogD (pH = 7.4): 0.25351077
• Log P: 0.95651275
• Molar Refractivity: 101.0972 cm^3
• Polarizability: 39.13221 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -1.24
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5