1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperazine

• ChemBase ID: 858827
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(C(=O)N2CCNCC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCNCC1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H29N3O4/c1-27-17-4-5-19(18(14-17)21(26)24-12-8-22-9-13-24)28-16-6-10-23(11-7-16)20(25)15-2-3-15/h4-5,14-16,22H,2-3,6-13H2,1H3
• InChIKey: CXELYQTUBOYIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperazine
• IUPAC Traditional name: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperazine
• Synonyms: 1-(2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8205466
• LogD (pH = 7.4): -0.10665634
• Log P: 0.45346403
• Molar Refractivity: 105.7331 cm^3
• Polarizability: 40.86957 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -2.79
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5