1-(cyclohex-3-en-1-ylmethyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 765817
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(CC1)CC1CC=CCC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)CC1CCC=CC1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-15-7-8-17(13-20-15)24-19(18(22)23)9-11-21(12-10-19)14-16-5-3-2-4-6-16/h2-3,7-8,13,16H,4-6,9-12,14H2,1H3,(H,22,23)
• InChIKey: XCILDUMLVAHGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-(cyclohex-3-en-1-ylmethyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2456994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66029185
• LogD (pH = 7.4): -0.5196054
• Log P: -0.5220151
• Molar Refractivity: 93.3929 cm^3
• Polarizability: 36.15136 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -6.74
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5