4-(1H-1,3-benzodiazol-1-yl)-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 417820
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1(C2(C(=O)O)CCN(C(=O)C3OCCCC3)CC2)cnc2c1cccc2
• Canonical SMILES: O=C(C1CCCCO1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H23N3O4/c23-17(16-7-3-4-12-26-16)21-10-8-19(9-11-21,18(24)25)22-13-20-14-5-1-2-6-15(14)22/h1-2,5-6,13,16H,3-4,7-12H2,(H,24,25)
• InChIKey: ZXVMJUHFLMNUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.0
• Polar Surface Area: 84.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.817022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.017569866
• LogD (pH = 7.4): -1.4622682
• Log P: 0.18291432
• Molar Refractivity: 94.0526 cm^3
• Polarizability: 37.70852 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3