4-(1H-imidazol-1-yl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 845004
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2cc3c(cc2C)OCCO3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cc2OCCOc2cc1C)n1cncc1
• InChI: InChI=1S/C19H23N3O4/c1-14-10-16-17(26-9-8-25-16)11-15(14)12-21-5-2-19(3-6-21,18(23)24)22-7-4-20-13-22/h4,7,10-11,13H,2-3,5-6,8-9,12H2,1H3,(H,23,24)
• InChIKey: OMCMBMABMMKFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0675952
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5252101
• LogD (pH = 7.4): -0.95548695
• Log P: -0.9793597
• Molar Refractivity: 96.0962 cm^3
• Polarizability: 37.034077 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -5.29
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4