1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 573949
• Molecular Formular: C19H32N2O4
• Molecular Mass: 352.46838
• Monoisotopic Mass: 352.23620751
• SMILES: C1(C(=O)O)(CN(C2CCN(C(=O)C3CC3)CC2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H32N2O4/c1-25-13-3-9-19(18(23)24)8-2-10-21(14-19)16-6-11-20(12-7-16)17(22)15-4-5-15/h15-16H,2-14H2,1H3,(H,23,24)
• InChIKey: FNPHIXYKVLPKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1'-(cyclopropylcarbonyl)-3-(3-methoxypropyl)-1,4'-bipiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.538976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6302662
• LogD (pH = 7.4): -1.6270739
• Log P: -1.6267356
• Molar Refractivity: 95.7204 cm^3
• Polarizability: 37.504585 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: 1.13
• LOG S: -2.73
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7