2-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 502952
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c12c(CN3CCC(Oc4c(C(=O)NC5CC5)ccc(c4)OC)CC3)cccc1non2
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc2c1non2)C(=O)NC1CC1
• InChI: InChI=1S/C23H26N4O4/c1-29-18-7-8-19(23(28)24-16-5-6-16)21(13-18)30-17-9-11-27(12-10-17)14-15-3-2-4-20-22(15)26-31-25-20/h2-4,7-8,13,16-17H,5-6,9-12,14H2,1H3,(H,24,28)
• InChIKey: DKHTWVLURXLHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• IUPAC Traditional name: 2-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• Synonyms: 2-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-piperidinyl]oxy}-N-cyclopropyl-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3357725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.322421
• LogD (pH = 7.4): 1.4516194
• Log P: 2.299086
• Molar Refractivity: 116.3112 cm^3
• Polarizability: 45.237503 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.84
• LOG S: -3.88
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 6