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

• ChemBase ID: 840213
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2cc(OC)ccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C23H33N5O3/c1-17(2)24-23(30)21-16-27(26-25-21)14-12-19-8-4-5-13-28(19)22(29)11-10-18-7-6-9-20(15-18)31-3/h6-7,9,15-17,19H,4-5,8,10-14H2,1-3H3,(H,24,30)
• InChIKey: IREZSFFEOATLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5906482
• LogD (pH = 7.4): 2.590635
• Log P: 2.5906487
• Molar Refractivity: 130.8429 cm^3
• Polarizability: 45.651627 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -5.61
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7