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

• ChemBase ID: 762785
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(nnn(c1)CC1CN(C/C=C/c2ccc(cc2)OC)CCC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H31N5O2/c1-30-21-10-8-19(9-11-21)6-4-12-26-13-5-7-20(16-26)17-28-18-22(24-25-28)23(29)27-14-2-3-15-27/h4,6,8-11,18,20H,2-3,5,7,12-17H2,1H3/b6-4+
• InChIKey: QMGGZBUBRRTJKS-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.07697208
• LogD (pH = 7.4): 1.6705377
• Log P: 2.8155513
• Molar Refractivity: 130.9239 cm^3
• Polarizability: 44.975327 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.43
• LOG S: -3.91
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6