5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]piperidin-2-one

• ChemBase ID: 697544
• Molecular Formular: C23H29ClN2O2
• Molecular Mass: 400.94156
• Monoisotopic Mass: 400.19175586
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O2/c1-3-12-23(13-4-2)14-5-15-26(23)22(28)19-8-11-21(27)25(17-19)16-18-6-9-20(24)10-7-18/h3-4,6-7,9-10,19H,1-2,5,8,11-17H2
• InChIKey: QNAHIFCFZNSSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]piperidin-2-one
• Synonyms: 1-(4-chlorobenzyl)-5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8653655
• LogD (pH = 7.4): 3.86537
• Log P: 3.86537
• Molar Refractivity: 113.8107 cm^3
• Polarizability: 43.968735 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.11
• LOG S: -4.15
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7