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

• ChemBase ID: 673184
• Molecular Formular: C22H28ClN5O
• Molecular Mass: 413.94362
• Monoisotopic Mass: 413.19823822
• SMILES: c1(nnn(c1)C1CN(C/C(=C/c2ccccc2)/Cl)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H28ClN5O/c23-18(13-17-7-2-1-3-8-17)14-27-12-6-11-20(15-27)28-16-21(25-26-28)22(29)24-19-9-4-5-10-19/h1-3,7-8,13,16,19-20H,4-6,9-12,14-15H2,(H,24,29)/b18-13-
• InChIKey: DWXILIHFNWOJQA-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4218426
• LogD (pH = 7.4): 3.7566006
• Log P: 3.8904595
• Molar Refractivity: 128.2124 cm^3
• Polarizability: 44.2901 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: 3.83
• LOG S: -5.72
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6