3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase ID: 650969
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(CC1N(Cc2cnccc2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C22H30N4O2/c1-3-8-22(9-4-2)10-6-13-26(22)20(27)15-19-21(28)24-12-14-25(19)17-18-7-5-11-23-16-18/h3-5,7,11,16,19H,1-2,6,8-10,12-15,17H2,(H,24,28)
• InChIKey: YTEZCIXVGIZQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• Synonyms: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(3-pyridinylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93149
• LogD (pH = 7.4): 1.4056458
• Log P: 1.4166791
• Molar Refractivity: 110.3594 cm^3
• Polarizability: 42.735718 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -1.35
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8