1-[(2E)-2-methylbut-2-en-1-yl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 696651
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(C/C(=C/C)/C)CC2)cc1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1)\C
• InChI: InChI=1S/C22H32N2O2/c1-3-18(2)17-23-15-11-21(12-16-23)26-20-9-7-19(8-10-20)22(25)24-13-5-4-6-14-24/h3,7-10,21H,4-6,11-17H2,1-2H3/b18-3+
• InChIKey: FFYKTULFRJOEIL-JFQJCAQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-2-methylbut-2-en-1-yl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(2E)-2-methylbut-2-en-1-yl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[(2E)-2-methyl-2-buten-1-yl]-4-[4-(1-piperidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35767594
• LogD (pH = 7.4): 2.0752676
• Log P: 3.3519852
• Molar Refractivity: 108.1043 cm^3
• Polarizability: 41.293564 Å^3
• Polar Surface Area: 32.78 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: 3.78
• LOG S: -4.21
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5