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

• ChemBase ID: 671524
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccc(cc2)OC)CCC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O2/c1-29-20-10-8-18(9-11-20)6-4-12-25-13-5-7-19(16-25)27-17-21(23-24-27)22(28)26-14-2-3-15-26/h4,6,8-11,17,19H,2-3,5,7,12-16H2,1H3/b6-4+
• InChIKey: ZYADLHCUOHMQJG-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]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]piperidine
• Synonyms: 1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27291358
• LogD (pH = 7.4): 2.0402918
• Log P: 2.7707968
• Molar Refractivity: 125.9839 cm^3
• Polarizability: 43.13477 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: 2.03
• LOG S: -3.86
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5