(1s,4s)-N-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase ID: 430982
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC/C=C/c2c(OC)cccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H31N5O2/c1-30-22-9-3-2-7-18(22)8-6-14-24-19-10-12-20(13-11-19)28-17-21(25-26-28)23(29)27-15-4-5-16-27/h2-3,6-9,17,19-20,24H,4-5,10-16H2,1H3/b8-6+/t19-,20+
• InChIKey: ZXVQJQHDJZPHIZ-NYLHBFKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-N-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-N-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• Synonyms: [(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17785908
• LogD (pH = 7.4): 0.7120401
• Log P: 3.0248384
• Molar Refractivity: 129.8694 cm^3
• Polarizability: 44.977463 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -4.86
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6