2-({3-[3-(diethylcarbamoyl)piperidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase ID: 463192
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1cccc(c1)NCC(=O)O)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-21(4-2)19(26)15-8-6-10-22(13-15)18(25)14-7-5-9-16(11-14)20-12-17(23)24/h5,7,9,11,15,20H,3-4,6,8,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: RPWILCCUOHEMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[3-(diethylcarbamoyl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[3-(diethylcarbamoyl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• Synonyms: {[3-({3-[(diethylamino)carbonyl]piperidin-1-yl}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3624494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9325385
• LogD (pH = 7.4): -2.4464648
• Log P: 0.107722454
• Molar Refractivity: 100.5489 cm^3
• Polarizability: 37.432526 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.23
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 7