4-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 785602
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: n1(c(nnc1C1CCN(CC1)CCC=C(C)C)CN1CCOCC1)C
• Canonical SMILES: CC(=CCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O/c1-16(2)5-4-8-23-9-6-17(7-10-23)19-21-20-18(22(19)3)15-24-11-13-25-14-12-24/h5,17H,4,6-15H2,1-3H3
• InChIKey: WBSQCFIQIJNMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1762948
• LogD (pH = 7.4): -0.60035944
• Log P: 1.1736609
• Molar Refractivity: 105.1101 cm^3
• Polarizability: 39.45462 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.29
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6