1-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 415312
• Molecular Formular: C23H31N5O4
• Molecular Mass: 441.52334
• Monoisotopic Mass: 441.2376045
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2cc3c(OCO3)cc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H31N5O4/c1-16(2)24-23(30)19-14-27(26-25-19)12-10-18-5-3-4-11-28(18)22(29)9-7-17-6-8-20-21(13-17)32-15-31-20/h6,8,13-14,16,18H,3-5,7,9-12,15H2,1-2H3,(H,24,30)
• InChIKey: ZDTJEXXQEJCXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-2-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-piperidinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.3715527
• LogD (pH = 7.4): 2.3715398
• Log P: 2.3715534
• Molar Refractivity: 130.1466 cm^3
• Polarizability: 45.630466 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.850226
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.61
• LOG S: -5.22
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7