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

• ChemBase ID: 494553
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CCN(C(=O)C)CC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H29N5O2/c1-17(28)25-11-7-19(8-12-25)22(29)26-13-5-18(6-14-26)21-24-10-15-27(21)16-20-4-2-3-9-23-20/h2-4,9-10,15,18-19H,5-8,11-14,16H2,1H3
• InChIKey: SRWGECSTNRQXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• Synonyms: 2-[(2-{1-[(1-acetylpiperidin-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.53732485
• LogD (pH = 7.4): 0.18792826
• Log P: 0.2168295
• Molar Refractivity: 110.2787 cm^3
• Polarizability: 42.507362 Å^3
• Polar Surface Area: 71.33 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: 0.16
• LOG S: -2.23
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4