4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid

• ChemBase ID: 686812
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1(C(=O)O)CN(C2CCN(CC2)Cc2ccccc2)CCN1
• Canonical SMILES: OC(=O)C1NCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H25N3O2/c21-17(22)16-13-20(11-8-18-16)15-6-9-19(10-7-15)12-14-4-2-1-3-5-14/h1-5,15-16,18H,6-13H2,(H,21,22)
• InChIKey: CQYYEMNVIKFBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
• Synonyms: 4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5933218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.476793
• LogD (pH = 7.4): -2.8145447
• Log P: -1.7395223
• Molar Refractivity: 86.6371 cm^3
• Polarizability: 34.215214 Å^3
• Polar Surface Area: 55.81 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: 1.55
• LOG S: -4.81
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4