1-[benzyl(methyl)amino]-3-{4-[(4-ethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase ID: 533659
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1(Cc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C24H35N3O2/c1-3-26-13-15-27(16-14-26)18-22-9-11-24(12-10-22)29-20-23(28)19-25(2)17-21-7-5-4-6-8-21/h4-12,23,28H,3,13-20H2,1-2H3
• InChIKey: JJRFDXPKJYWVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-{4-[(4-ethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-{4-[(4-ethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-{4-[(4-ethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.740436
• LogD (pH = 7.4): 0.7482974
• Log P: 3.0736816
• Molar Refractivity: 120.4568 cm^3
• Polarizability: 47.197018 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -3.43
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10