1-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 379535
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2c(=O)cccc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCn1ccccc1=O
• InChI: InChI=1S/C20H26N4O2/c25-18-3-1-2-10-22(18)13-8-19(26)23-11-6-17(7-12-23)20-21-9-14-24(20)15-16-4-5-16/h1-3,9-10,14,16-17H,4-8,11-13,15H2
• InChIKey: WQXRJGNVOBCZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)pyridin-2-one
• Synonyms: 1-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-oxopropyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19414155
• LogD (pH = 7.4): 0.84397626
• Log P: 0.8744938
• Molar Refractivity: 101.372 cm^3
• Polarizability: 38.12263 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.67
• LOG S: -2.36
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 6