1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 794874
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C20H26N2O3/c1-2-9-20(15-23)10-5-11-21(14-20)19(25)16-6-3-7-17(13-16)22-12-4-8-18(22)24/h2-3,6-7,13,23H,1,4-5,8-12,14-15H2
• InChIKey: KPFKQIVWBCHGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-(3-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4977354
• LogD (pH = 7.4): 1.4977356
• Log P: 1.4977356
• Molar Refractivity: 97.8365 cm^3
• Polarizability: 37.218224 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.73
• LOG S: -2.32
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5