1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 440818
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C(=O)(N1CCCC1)c1cc(OC2CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)ccc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H36N2O2/c1-20(2)22-10-8-21(9-11-22)19-27-16-12-24(13-17-27)30-25-7-5-6-23(18-25)26(29)28-14-3-4-15-28/h5-8,18,22,24H,1,3-4,9-17,19H2,2H3/t22-/m1/s1
• InChIKey: MRTHGKQNULHTON-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-[3-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9768908
• LogD (pH = 7.4): 2.6815832
• Log P: 4.003789
• Molar Refractivity: 124.3788 cm^3
• Polarizability: 47.699795 Å^3
• Polar Surface Area: 32.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 4.85
• LOG S: -5.3
• Polar Surface Area: 32.78 Å^2