1-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 459758
• Molecular Formular: C18H26N2
• Molecular Mass: 270.41244
• Monoisotopic Mass: 270.20959884
• SMILES: N1(C2CN(C/C=C/c3ccccc3)CCC2)CCCC1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H26N2/c1-2-8-17(9-3-1)10-6-12-19-13-7-11-18(16-19)20-14-4-5-15-20/h1-3,6,8-10,18H,4-5,7,11-16H2/b10-6+
• InChIKey: TWKKVTBGJYNBEX-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.32489365
• LogD (pH = 7.4): 0.6915759
• Log P: 3.4145648
• Molar Refractivity: 87.6906 cm^3
• Polarizability: 33.9401 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -2.3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4