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

• ChemBase ID: 605863
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: C(=O)(NCc1c2c([nH]cc2)ccc1)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C26H33N3O2/c1-26(2,3)18-29-14-11-21(12-15-29)31-22-8-4-6-19(16-22)25(30)28-17-20-7-5-9-24-23(20)10-13-27-24/h4-10,13,16,21,27H,11-12,14-15,17-18H2,1-3H3,(H,28,30)
• InChIKey: NSGUFKAJRNPAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5265665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0598855
• LogD (pH = 7.4): 2.5285563
• Log P: 4.362236
• Molar Refractivity: 125.7888 cm^3
• Polarizability: 49.72835 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.93
• LOG S: -5.77
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 7