4-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-1,2-dimethylpiperazine

• ChemBase ID: 422496
• Molecular Formular: C23H36ClN3O2
• Molecular Mass: 422.00384
• Monoisotopic Mass: 421.24960509
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H36ClN3O2/c1-17-15-27(13-12-25(17)5)22(28)18-6-7-21(20(24)14-18)29-19-8-10-26(11-9-19)16-23(2,3)4/h6-7,14,17,19H,8-13,15-16H2,1-5H3
• InChIKey: TYTBOWWQOASXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-1,2-dimethylpiperazine
• Synonyms: 4-(3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2430413
• LogD (pH = 7.4): 1.6919422
• Log P: 3.6304164
• Molar Refractivity: 120.2601 cm^3
• Polarizability: 46.78117 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.22
• LOG S: -2.99
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5