2-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase ID: 685997
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc3c(non3)cc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc2c(c1)non2)OC
• InChI: InChI=1S/C23H28N4O5/c1-29-12-9-24-23(28)19-5-4-18(30-2)14-22(19)31-17-7-10-27(11-8-17)15-16-3-6-20-21(13-16)26-32-25-20/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,24,28)
• InChIKey: VRBMJVSMYKRYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 2-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• Synonyms: 2-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198495
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.60986143
• LogD (pH = 7.4): 1.1445624
• Log P: 1.7865461
• Molar Refractivity: 120.1435 cm^3
• Polarizability: 46.66649 Å^3
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.54
• LOG S: -3.34
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 7