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

• ChemBase ID: 359682
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(CC(=O)O)CCC(NC(=O)CCC(=O)Nc2cc(ccc2)CC)CC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-2-14-4-3-5-16(12-14)21-18(24)7-6-17(23)20-15-8-10-22(11-9-15)13-19(25)26/h3-5,12,15H,2,6-11,13H2,1H3,(H,20,23)(H,21,24)(H,25,26)
• InChIKey: QLBGZPMFNHRLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[(3-ethylphenyl)carbamoyl]propanamido}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{3-[(3-ethylphenyl)carbamoyl]propanamido}piperidin-1-yl)acetic acid
• Synonyms: [4-({4-[(3-ethylphenyl)amino]-4-oxobutanoyl}amino)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.1
• LOG S: -4.27
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 3

JChem

• Molar Refractivity: 99.7111 cm^3
• Polarizability: 37.933327 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 1.5163445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8130836
• LogD (pH = 7.4): -1.819659
• Log P: -1.8131064