1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 376707
• Molecular Formular: C24H34ClN3O
• Molecular Mass: 415.99926
• Monoisotopic Mass: 415.2390404
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(C/C(=C/c3ccccc3)/Cl)CC2)CC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H34ClN3O/c25-22(18-20-6-2-1-3-7-20)19-26-14-10-23(11-15-26)27-16-8-21(9-17-27)24(29)28-12-4-5-13-28/h1-3,6-7,18,21,23H,4-5,8-17,19H2/b22-18-
• InChIKey: OAGFNSOQQBCGKO-PYCFMQQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.88066626
• LogD (pH = 7.4): 0.53144735
• Log P: 2.9074452
• Molar Refractivity: 122.6251 cm^3
• Polarizability: 47.213028 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.07
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5