ethyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 485597
• Molecular Formular: C25H40N4
• Molecular Mass: 396.6119
• Monoisotopic Mass: 396.3252973
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCCn1ncc(c1C)CN(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C25H40N4/c1-5-14-29-22(4)25(18-26-29)20-27(6-2)19-23-11-15-28(16-12-23)17-13-24-10-8-7-9-21(24)3/h7-10,18,23H,5-6,11-17,19-20H2,1-4H3
• InChIKey: CRKZXFJXYDUYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: ethyl[(5-methyl-1-propylpyrazol-4-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• Synonyms: N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7307802
• LogD (pH = 7.4): 1.07549
• Log P: 4.792165
• Molar Refractivity: 137.3529 cm^3
• Polarizability: 48.25703 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.95
• LOG S: -4.29
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7