1-[2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase ID: 732239
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(C(=O)NCCN2CC(C(=O)N)CCC2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H26N4O2/c1-2-9-20-16-8-4-3-7-15(16)18(24)21-10-12-22-11-5-6-14(13-22)17(19)23/h2-4,7-8,14,20H,1,5-6,9-13H2,(H2,19,23)(H,21,24)
• InChIKey: QYNXVLWLQYRVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[2-(prop-2-en-1-ylamino)phenyl]formamido}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{[2-(allylamino)benzoyl]amino}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3355579
• LogD (pH = 7.4): 0.43839964
• Log P: 1.3423102
• Molar Refractivity: 97.4588 cm^3
• Polarizability: 36.323284 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.92
• LOG S: -3.25
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8