2-(1H-1,3-benzodiazol-1-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 745059
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCC(c2n(ccn2)CCOC)CC1)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C21H27N5O2/c1-16(26-15-23-18-5-3-4-6-19(18)26)21(27)25-10-7-17(8-11-25)20-22-9-12-24(20)13-14-28-2/h3-6,9,12,15-17H,7-8,10-11,13-14H2,1-2H3
• InChIKey: HAYILCRECTXXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-methyl-2-oxoethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6841501
• LogD (pH = 7.4): 1.5867311
• Log P: 1.6213346
• Molar Refractivity: 107.1912 cm^3
• Polarizability: 42.396782 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: 1.59
• LOG S: -3.34
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6