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

• ChemBase ID: 622758
• Molecular Formular: C24H34N6O
• Molecular Mass: 422.56636
• Monoisotopic Mass: 422.27940974
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccc(N(C)C)cc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)C/C=C/c1ccc(cc1)N(C)C)NC1CCCC1
• InChI: InChI=1S/C24H34N6O/c1-28(2)21-13-11-19(12-14-21)7-5-15-29-16-6-10-22(17-29)30-18-23(26-27-30)24(31)25-20-8-3-4-9-20/h5,7,11-14,18,20,22H,3-4,6,8-10,15-17H2,1-2H3,(H,25,31)/b7-5+
• InChIKey: LCQZRVFXDRFBDN-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0952909
• LogD (pH = 7.4): 2.9194887
• Log P: 3.7617402
• Molar Refractivity: 137.9248 cm^3
• Polarizability: 47.278908 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -6.29
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6