3-(2-methoxyethyl)-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 381072
• Molecular Formular: C18H30N2O5
• Molecular Mass: 354.4412
• Monoisotopic Mass: 354.21547207
• SMILES: C1(C(=O)O)(CN(C(=O)CCN2C(=O)CCCCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCN1CCCCCC1=O)C(=O)O
• InChI: InChI=1S/C18H30N2O5/c1-25-13-9-18(17(23)24)8-5-11-20(14-18)16(22)7-12-19-10-4-2-3-6-15(19)21/h2-14H2,1H3,(H,23,24)
• InChIKey: NDKRJSRHEDEXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[3-(2-oxo-1-azepanyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.145446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0457929
• LogD (pH = 7.4): -2.7451687
• Log P: 0.32465863
• Molar Refractivity: 92.766 cm^3
• Polarizability: 36.12617 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.43
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7