3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase ID: 829654
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(OCC)ccc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C23H37N3O2/c1-3-24-14-16-26(17-15-24)23(27)9-8-20-10-12-25(13-11-20)19-21-6-5-7-22(18-21)28-4-2/h5-7,18,20H,3-4,8-17,19H2,1-2H3
• InChIKey: GTGJXZAOHHENTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• Synonyms: 1-{3-[1-(3-ethoxybenzyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3269064
• LogD (pH = 7.4): 0.85813594
• Log P: 2.664397
• Molar Refractivity: 115.7848 cm^3
• Polarizability: 45.120583 Å^3
• Polar Surface Area: 36.02 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: 3.6
• LOG S: -1.82
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5