1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethyl)piperazine

• ChemBase ID: 397562
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: C(=O)(N1CCN(CC1)CCOC)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H33N3O4/c1-29-16-15-24-11-13-26(14-12-24)23(28)19-3-2-4-21(17-19)30-20-7-9-25(10-8-20)22(27)18-5-6-18/h2-4,17-18,20H,5-16H2,1H3
• InChIKey: FVQJBPVZTNWTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethyl)piperazine
• IUPAC Traditional name: 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethyl)piperazine
• Synonyms: 1-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-4-(2-methoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.32073265
• LogD (pH = 7.4): 0.86015934
• Log P: 0.94720775
• Molar Refractivity: 115.6081 cm^3
• Polarizability: 44.55769 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -1.82
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6