1-{1-[3-(methoxymethyl)piperidin-1-yl]propan-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 690255
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: n1(cnc2c1cccc2)C(CN1CC(COC)CCC1)C
• Canonical SMILES: COCC1CCCN(C1)CC(n1cnc2c1cccc2)C
• InChI: InChI=1S/C17H25N3O/c1-14(10-19-9-5-6-15(11-19)12-21-2)20-13-18-16-7-3-4-8-17(16)20/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3
• InChIKey: QTJRTZZZOZKBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(methoxymethyl)piperidin-1-yl]propan-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{1-[3-(methoxymethyl)piperidin-1-yl]propan-2-yl}-1,3-benzodiazole
• Synonyms: 1-{2-[3-(methoxymethyl)-1-piperidinyl]-1-methylethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2207298
• LogD (pH = 7.4): -0.0024813549
• Log P: 2.3817432
• Molar Refractivity: 85.4978 cm^3
• Polarizability: 34.50423 Å^3
• Polar Surface Area: 30.29 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: 2.03
• LOG S: -2.39
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4