8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 494099
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C1CCN(c3ccc(cc3)OC)CC1)CC2
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-28-17-4-2-15(3-5-17)23-10-6-16(7-11-23)24-12-8-21(9-13-24)18(20(26)27)14-19(25)22-21/h2-5,16,18H,6-14H2,1H3,(H,22,25)(H,26,27)
• InChIKey: QXYHJHMBZSUKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.880868
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2633734
• LogD (pH = 7.4): -2.2245455
• Log P: -2.2225225
• Molar Refractivity: 106.0973 cm^3
• Polarizability: 40.852745 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.6
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4