2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 858447
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(nc2c([nH]1)cccc2)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H26N4O/c1-2-7-17-16(6-1)19-18(20-17)14-22-8-4-3-5-15(22)13-21-9-11-23-12-10-21/h1-2,6-7,15H,3-5,8-14H2,(H,19,20)
• InChIKey: OONDMSMHRZVATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[2-(4-morpholinylmethyl)-1-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44001353
• LogD (pH = 7.4): 1.3529545
• Log P: 1.9843445
• Molar Refractivity: 91.744 cm^3
• Polarizability: 37.214897 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.37
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4