4-{[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 705645
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C20H21N5O/c1-24-18-8-3-2-6-16(18)21-20(24)14-9-11-25(12-10-14)13-15-5-4-7-17-19(15)23-26-22-17/h2-8,14H,9-13H2,1H3
• InChIKey: XQZSNZBPEGBKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[4-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[4-(1-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32128984
• LogD (pH = 7.4): 1.6442682
• Log P: 3.1673665
• Molar Refractivity: 100.7216 cm^3
• Polarizability: 40.440735 Å^3
• Polar Surface Area: 59.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 3.49
• LOG S: -4.82
• Polar Surface Area: 59.98 Å^2