2-(1H-indazol-1-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 722263
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-27-12-11-23-10-8-21-20(23)17-6-4-9-24(14-17)19(26)15-25-18-7-3-2-5-16(18)13-22-25/h2-3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,1H3
• InChIKey: XBEYLYZWXPUQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-1-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(indazol-1-yl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48666576
• LogD (pH = 7.4): 1.1174604
• Log P: 1.1452814
• Molar Refractivity: 113.9672 cm^3
• Polarizability: 40.550037 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -3.21
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6