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

• ChemBase ID: 737306
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)C/C=C/c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(23-19-11-4-5-12-19)21-17-27(25-24-21)20-13-7-15-26(16-20)14-6-10-18-8-2-1-3-9-18/h1-3,6,8-10,17,19-20H,4-5,7,11-16H2,(H,23,28)/b10-6+
• InChIKey: XUQVOQIMNYZUKN-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0955983
• LogD (pH = 7.4): 2.8674934
• Log P: 3.6536965
• Molar Refractivity: 123.4962 cm^3
• Polarizability: 42.45777 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: 4.19
• LOG S: -5.49
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6