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

• ChemBase ID: 419324
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nnn(c1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)C(=O)NC1CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N5O/c1-16(13-17-5-3-2-4-6-17)14-25-11-9-19(10-12-25)26-15-20(23-24-26)21(27)22-18-7-8-18/h2-6,13,15,18-19H,7-12,14H2,1H3,(H,22,27)/b16-13+
• InChIKey: BOOPSNICNDYEEL-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32779872
• LogD (pH = 7.4): 1.4228148
• Log P: 2.5505176
• Molar Refractivity: 118.797 cm^3
• Polarizability: 40.61544 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -4.94
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6