2-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)acetic acid

• ChemBase ID: 430305
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(CC(NC(=O)CCC2CCN(CC(=O)O)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C21H31N3O3/c25-20(7-6-17-8-11-23(12-9-17)16-21(26)27)22-19-10-13-24(15-19)14-18-4-2-1-3-5-18/h1-5,17,19H,6-16H2,(H,22,25)(H,26,27)
• InChIKey: RIQGXEGFSDAKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)acetic acid
• Synonyms: (4-{3-[(1-benzylpyrrolidin-3-yl)amino]-3-oxopropyl}piperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5778484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9424515
• LogD (pH = 7.4): -2.1694167
• Log P: -1.350958
• Molar Refractivity: 105.5479 cm^3
• Polarizability: 41.264507 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -5.14
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8