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

• ChemBase ID: 487533
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1(CC(COc2cc(CN(CC3CCC3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CC1CCC1)C)O
• InChI: InChI=1S/C22H37N3O2/c1-3-24-10-12-25(13-11-24)17-21(26)18-27-22-9-5-8-20(14-22)16-23(2)15-19-6-4-7-19/h5,8-9,14,19,21,26H,3-4,6-7,10-13,15-18H2,1-2H3
• InChIKey: VSROHUSFNRLMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.545255
• LogD (pH = 7.4): -0.45395598
• Log P: 2.5743544
• Molar Refractivity: 112.3872 cm^3
• Polarizability: 44.222584 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: 2.91
• LOG S: -3.42
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10