1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 398587
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccc(cc2)OC)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H31N5O2/c1-30-21-11-9-19(10-12-21)7-5-13-26-14-6-8-20(17-26)28-18-22(24-25-28)23(29)27-15-3-2-4-16-27/h5,7,9-12,18,20H,2-4,6,8,13-17H2,1H3/b7-5+
• InChIKey: JSAYRLBPAVGSCE-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7174822
• LogD (pH = 7.4): 2.4848604
• Log P: 3.2153654
• Molar Refractivity: 130.5849 cm^3
• Polarizability: 44.975132 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.59
• LOG S: -4.03
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5