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

• ChemBase ID: 350392
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccccc2)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)C/C=C/c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(26-15-5-2-6-16-26)21-18-27(24-23-21)20-12-8-14-25(17-20)13-7-11-19-9-3-1-4-10-19/h1,3-4,7,9-11,18,20H,2,5-6,8,12-17H2/b11-7+
• InChIKey: AGGISFLXLXIIQN-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8160314
• LogD (pH = 7.4): 2.5878794
• Log P: 3.3730369
• Molar Refractivity: 124.1217 cm^3
• Polarizability: 42.457672 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.65
• LOG S: -4.26
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5