1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(piperidine-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 564946
• Molecular Formular: C19H34N6O2
• Molecular Mass: 378.51226
• Monoisotopic Mass: 378.27432436
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)C2CCNCC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)C1CCNCC1
• InChI: InChI=1S/C19H34N6O2/c1-4-24-17(21-25(19(24)27)13-12-22(2)3)16-6-5-11-23(14-16)18(26)15-7-9-20-10-8-15/h15-16,20H,4-14H2,1-3H3
• InChIKey: PUGONMQVCILXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(piperidine-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(piperidin-4-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.49811
• LogD (pH = 7.4): -3.1453598
• Log P: 0.2359517
• Molar Refractivity: 106.0018 cm^3
• Polarizability: 40.887543 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: 5
• H Donor: 1
• Log P: -1.08
• LOG S: -2.35
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 6