4-phenoxy-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 695372
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccnc(n1)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-15(2)18-21-11-8-16(22-18)14-23-12-9-20(10-13-23,19(24)25)26-17-6-4-3-5-7-17/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: IQQSBZIDCJYJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-isopropylpyrimidin-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(2-isopropylpyrimidin-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8530493
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11838478
• LogD (pH = 7.4): -0.23931792
• Log P: 0.1240182
• Molar Refractivity: 98.6772 cm^3
• Polarizability: 38.456547 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -5.59
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6