2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase ID: 698020
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(CC(NC(=O)COc2cc3c(OCO3)cc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccn1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c24-20(13-25-17-6-7-18-19(10-17)27-14-26-18)22-16-5-3-9-23(12-16)11-15-4-1-2-8-21-15/h1-2,4,6-8,10,16H,3,5,9,11-14H2,(H,22,24)
• InChIKey: GJQASZQAYNJPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yloxy)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457145
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22202282
• LogD (pH = 7.4): 1.3338479
• Log P: 1.4060065
• Molar Refractivity: 98.2554 cm^3
• Polarizability: 38.91432 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -1.88
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6