3-{[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

• ChemBase ID: 756727
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: C(=O)(c1cc(OC2CCN(C(CC3CC3)C)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(CC1CC1)C)C)C
• InChI: InChI=1S/C23H37N3O2/c1-18(16-19-8-9-19)26-12-10-21(11-13-26)28-22-7-5-6-20(17-22)23(27)25(4)15-14-24(2)3/h5-7,17-19,21H,8-16H2,1-4H3
• InChIKey: AXFFZEYPZSOAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• IUPAC Traditional name: 3-{[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• Synonyms: 3-{[1-(2-cyclopropyl-1-methylethyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5369046
• LogD (pH = 7.4): -0.5643287
• Log P: 2.7227848
• Molar Refractivity: 115.902 cm^3
• Polarizability: 44.902096 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -2.46
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8