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

• ChemBase ID: 583162
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O3/c1-29-14-11-24-23(28)17-5-4-6-19(15-17)30-18-9-12-27(13-10-18)16-22-25-20-7-2-3-8-21(20)26-22/h2-8,15,18H,9-14,16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: DIXVYQIFVUBVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5486877
• LogD (pH = 7.4): 1.8355072
• Log P: 1.9536192
• Molar Refractivity: 115.841 cm^3
• Polarizability: 45.809498 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -4.29
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7