N,N-diethyl-1-{[1-(3-phenylpropanoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 483345
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(nnn(c1)CC1CN(C(=O)CCc2ccccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)CCc1ccccc1)CC
• InChI: InChI=1S/C22H31N5O2/c1-3-25(4-2)22(29)20-17-27(24-23-20)16-19-11-8-14-26(15-19)21(28)13-12-18-9-6-5-7-10-18/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3
• InChIKey: ULBDJDAIPRJVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{[1-(3-phenylpropanoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{[1-(3-phenylpropanoyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-{[1-(3-phenylpropanoyl)-3-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4524548
• LogD (pH = 7.4): 2.452455
• Log P: 2.452455
• Molar Refractivity: 125.0798 cm^3
• Polarizability: 43.1224 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -3.86
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6