1-(3-methoxybenzoyl)-4-(2-methyloxane-2-carbonyl)piperazine

• ChemBase ID: 508469
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(N1CCN(C(=O)C2(OCCCC2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C19H26N2O4/c1-19(8-3-4-13-25-19)18(23)21-11-9-20(10-12-21)17(22)15-6-5-7-16(14-15)24-2/h5-7,14H,3-4,8-13H2,1-2H3
• InChIKey: XDEUBJHLYYVDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)-4-(2-methyloxane-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(3-methoxybenzoyl)-4-(2-methyloxane-2-carbonyl)piperazine
• Synonyms: 1-(3-methoxybenzoyl)-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5085475
• LogD (pH = 7.4): 1.5085477
• Log P: 1.5085477
• Molar Refractivity: 94.7683 cm^3
• Polarizability: 36.40399 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -2.65
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3