1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine

• ChemBase ID: 666095
• Molecular Formular: C28H40N4O2
• Molecular Mass: 464.6428
• Monoisotopic Mass: 464.31512654
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(CC2)N(CCOc2ccc(cc2)C)C)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C28H40N4O2/c1-4-30-17-19-32(20-18-30)28(33)24-7-9-26(10-8-24)31-15-13-25(14-16-31)29(3)21-22-34-27-11-5-23(2)6-12-27/h5-12,25H,4,13-22H2,1-3H3
• InChIKey: VTAFPYBIBUONAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine
• Synonyms: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2661084
• LogD (pH = 7.4): 1.6022272
• Log P: 3.7674868
• Molar Refractivity: 141.2016 cm^3
• Polarizability: 53.72398 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.87
• LOG S: -3.96
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7