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

• ChemBase ID: 852590
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H24N6O/c27-19(14-26-22-17-3-1-2-4-18(17)23-26)24-10-7-16(8-11-24)20-21-9-12-25(20)13-15-5-6-15/h1-4,9,12,15-16H,5-8,10-11,13-14H2
• InChIKey: KYOUOYSZZXVWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 2-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2031738
• LogD (pH = 7.4): 1.8530087
• Log P: 1.8835262
• Molar Refractivity: 113.3268 cm^3
• Polarizability: 40.09849 Å^3
• Polar Surface Area: 68.84 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: 2.53
• LOG S: -4.02
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5