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

• ChemBase ID: 747356
• Molecular Formular: C24H33N5O4
• Molecular Mass: 455.54992
• Monoisotopic Mass: 455.25325456
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2cc(c(cc2)OC)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C24H33N5O4/c1-32-21-10-6-17(15-22(21)33-2)7-11-23(30)29-13-4-3-5-19(29)12-14-28-16-20(26-27-28)24(31)25-18-8-9-18/h6,10,15-16,18-19H,3-5,7-9,11-14H2,1-2H3,(H,25,31)
• InChIKey: LGIOSEBHCZRHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(2-{1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2-{1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-(2-{1-[3-(3,4-dimethoxyphenyl)propanoyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843128
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1251583
• LogD (pH = 7.4): 2.1251452
• Log P: 2.125159
• Molar Refractivity: 135.3499 cm^3
• Polarizability: 47.467724 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.19
• LOG S: -5.69
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8