2-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase ID: 397661
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1nc2c([nH]1)cccc2)OC
• InChI: InChI=1S/C24H30N4O4/c1-30-14-11-25-24(29)19-8-7-18(31-2)15-22(19)32-17-9-12-28(13-10-17)16-23-26-20-5-3-4-6-21(20)27-23/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: LCVSXUKMZQCZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 2-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• Synonyms: 2-{[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.44489297
• LogD (pH = 7.4): 1.6906651
• Log P: 1.795948
• Molar Refractivity: 122.3042 cm^3
• Polarizability: 48.32583 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.35
• LOG S: -4.18
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 7