3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 529806
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)Nc2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H30N6O2/c1-4-25-18(22-26(20(25)28)14-13-23(2)3)16-9-8-12-24(15-16)19(27)21-17-10-6-5-7-11-17/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3,(H,21,27)
• InChIKey: UZRSPWGBTGPBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide
• Synonyms: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46801725
• LogD (pH = 7.4): 1.3002964
• Log P: 2.0400727
• Molar Refractivity: 110.702 cm^3
• Polarizability: 41.59417 Å^3
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -3.24
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 6