1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 864774
• Molecular Formular: C20H25N5O4
• Molecular Mass: 399.4436
• Monoisotopic Mass: 399.19065431
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H25N5O4/c1-3-23(4-2)20(27)16-12-25(22-21-16)15-7-9-24(10-8-15)19(26)14-5-6-17-18(11-14)29-13-28-17/h5-6,11-12,15H,3-4,7-10,13H2,1-2H3
• InChIKey: LERARISIVWRZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1487968
• LogD (pH = 7.4): 1.148797
• Log P: 1.148797
• Molar Refractivity: 117.4751 cm^3
• Polarizability: 39.92559 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.38
• LOG S: -2.82
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3