N-cyclopropyl-1-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 565685
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(nnn(c1)CCC1N(C/C=C/c2ccccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1C/C=C/c1ccccc1)NC1CC1
• InChI: InChI=1S/C22H29N5O/c28-22(23-19-11-12-19)21-17-27(25-24-21)16-13-20-10-4-5-14-26(20)15-6-9-18-7-2-1-3-8-18/h1-3,6-9,17,19-20H,4-5,10-16H2,(H,23,28)/b9-6+
• InChIKey: ZIODJKOKADZCHN-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-(2-{1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16575032
• LogD (pH = 7.4): 1.8319024
• Log P: 3.2690876
• Molar Refractivity: 123.7606 cm^3
• Polarizability: 42.457977 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -4.79
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8