1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 618647
• Molecular Formular: C18H32N2O4
• Molecular Mass: 340.45768
• Monoisotopic Mass: 340.23620751
• SMILES: C1(C(=O)O)(CN(CC(=O)N2CCCCCC2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)CC(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C18H32N2O4/c1-24-13-7-9-18(17(22)23)8-6-10-19(15-18)14-16(21)20-11-4-2-3-5-12-20/h2-15H2,1H3,(H,22,23)
• InChIKey: SGHYQWYAIYGKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-[2-(1-azepanyl)-2-oxoethyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5455906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2412713
• LogD (pH = 7.4): -1.2646825
• Log P: -1.23933
• Molar Refractivity: 93.0421 cm^3
• Polarizability: 36.388992 Å^3
• Polar Surface Area: 70.08 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: 2.15
• LOG S: -3.52
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7