N-(prop-2-en-1-yl)-2-[4-(2-propoxyethyl)piperazine-1-carbonyl]aniline

• ChemBase ID: 440058
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1ccccc1NCC=C
• InChI: InChI=1S/C19H29N3O2/c1-3-9-20-18-8-6-5-7-17(18)19(23)22-12-10-21(11-13-22)14-16-24-15-4-2/h3,5-8,20H,1,4,9-16H2,2H3
• InChIKey: WDNFOMZGCACNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-2-[4-(2-propoxyethyl)piperazine-1-carbonyl]aniline
• IUPAC Traditional name: N-(prop-2-en-1-yl)-2-[4-(2-propoxyethyl)piperazine-1-carbonyl]aniline
• Synonyms: N-allyl-2-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.929356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5614076
• LogD (pH = 7.4): 2.7224
• Log P: 2.8047407
• Molar Refractivity: 100.6525 cm^3
• Polarizability: 37.647995 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.4
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9