2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}acetic acid

• ChemBase ID: 493757
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C(CC(=O)O)CCCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCCC1CC(=O)O
• InChI: InChI=1S/C18H25NO5/c1-22-15-11-17-16(23-7-4-8-24-17)9-13(15)12-19-6-3-2-5-14(19)10-18(20)21/h9,11,14H,2-8,10,12H2,1H3,(H,20,21)
• InChIKey: MNCVQSCFMWHESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}acetic acid
• Synonyms: {1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9598222
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.77377677
• LogD (pH = 7.4): -0.8085569
• Log P: -0.77411044
• Molar Refractivity: 89.4829 cm^3
• Polarizability: 35.06158 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.11
• LOG S: -5.52
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5