4-phenoxy-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 634035
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c20-16-8-6-15(7-9-16)14-21-12-10-19(11-13-21,18(22)23)24-17-4-2-1-3-5-17/h1-5,15-16H,6-14,20H2,(H,22,23)/t15-,16+
• InChIKey: CJJPQROUVRYEEP-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenoxy-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid
• Synonyms: 1-[(cis-4-aminocyclohexyl)methyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4274788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5286555
• LogD (pH = 7.4): -2.4293725
• Log P: -0.39599365
• Molar Refractivity: 93.1687 cm^3
• Polarizability: 37.05016 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -5.9
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5