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

• ChemBase ID: 617315
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2cc(OC)ccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C23H31N5O3/c1-31-20-7-4-5-17(15-20)8-11-22(29)28-13-3-2-6-19(28)12-14-27-16-21(25-26-27)23(30)24-18-9-10-18/h4-5,7,15-16,18-19H,2-3,6,8-14H2,1H3,(H,24,30)
• InChIKey: ULLISKSULXATMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2828295
• LogD (pH = 7.4): 2.2828164
• Log P: 2.2828302
• Molar Refractivity: 128.8867 cm^3
• Polarizability: 44.930042 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: 1.46
• LOG S: -5.75
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8