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

• ChemBase ID: 833646
• Molecular Formular: C22H29N5O4
• Molecular Mass: 427.49676
• Monoisotopic Mass: 427.22195443
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H29N5O4/c1-15(2)12-23-22(29)18-13-27(25-24-18)17-7-9-26(10-8-17)21(28)6-4-16-3-5-19-20(11-16)31-14-30-19/h3,5,11,13,15,17H,4,6-10,12,14H2,1-2H3,(H,23,29)
• InChIKey: PLTJXWAJACCKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8805418
• LogD (pH = 7.4): 1.8805239
• Log P: 1.8805423
• Molar Refractivity: 125.4778 cm^3
• Polarizability: 43.797066 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.08
• LOG S: -4.75
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6