N-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 435750
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)C(N1CCN(CC1)C)C
• Canonical SMILES: C=CCN(C(=O)C(N1CCN(CC1)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H29N3O2/c1-5-9-22(15-17-7-6-8-18(14-17)24-4)19(23)16(2)21-12-10-20(3)11-13-21/h5-8,14,16H,1,9-13,15H2,2-4H3
• InChIKey: SLVLOBBIOFXJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-N-(3-methoxybenzyl)-2-(4-methylpiperazin-1-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.64
• LOG S: -3.02
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 98.4708 cm^3
• Polarizability: 38.238842 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16522548
• LogD (pH = 7.4): 1.5420898
• Log P: 2.022498