4-[4-(azepan-1-ylmethyl)benzoyl]piperazine-2-carboxylic acid

• ChemBase ID: 502630
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)c2ccc(CN3CCCCCC3)cc2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C19H27N3O3/c23-18(22-12-9-20-17(14-22)19(24)25)16-7-5-15(6-8-16)13-21-10-3-1-2-4-11-21/h5-8,17,20H,1-4,9-14H2,(H,24,25)
• InChIKey: NZAAZPPESUJMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(azepan-1-ylmethyl)benzoyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[4-(azepan-1-ylmethyl)benzoyl]piperazine-2-carboxylic acid
• Synonyms: 4-[4-(azepan-1-ylmethyl)benzoyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3358686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3428454
• LogD (pH = 7.4): -1.6277189
• Log P: -1.1955256
• Molar Refractivity: 96.8008 cm^3
• Polarizability: 37.36654 Å^3
• Polar Surface Area: 72.88 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: -4.36
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4