4-methyl-2-[1-(oxane-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 621490
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)C2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)C1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c1-13-4-2-6-16-17(13)21-18(20-16)15-5-3-9-22(12-15)19(23)14-7-10-24-11-8-14/h2,4,6,14-15H,3,5,7-12H2,1H3,(H,20,21)
• InChIKey: IBQYSSWZUNOQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[1-(oxane-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-[1-(oxane-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8446912
• LogD (pH = 7.4): 2.1796176
• Log P: 2.1864235
• Molar Refractivity: 93.0446 cm^3
• Polarizability: 37.108124 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.46
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2