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

• ChemBase ID: 491891
• Molecular Formular: C23H35ClN2O3
• Molecular Mass: 422.9886
• Monoisotopic Mass: 422.23362067
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H35ClN2O3/c1-23(2,3)16-25-11-8-19(9-12-25)29-21-7-6-18(13-20(21)24)22(28)26-10-4-5-17(14-26)15-27/h6-7,13,17,19,27H,4-5,8-12,14-16H2,1-3H3
• InChIKey: XUBDKVBURLKLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08761695
• LogD (pH = 7.4): 1.4225469
• Log P: 3.1869388
• Molar Refractivity: 118.2347 cm^3
• Polarizability: 45.88143 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.93
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6