4-{2-chloro-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-(2,2-dimethylpropyl)piperidine

• ChemBase ID: 537818
• 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(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H35ClN2O3/c1-23(2,3)16-25-10-8-19(9-11-25)29-21-6-5-18(13-20(21)24)22(27)26-12-7-17(14-26)15-28-4/h5-6,13,17,19H,7-12,14-16H2,1-4H3
• InChIKey: BIHRMNWDMLXJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-chloro-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-(2,2-dimethylpropyl)piperidine
• IUPAC Traditional name: 4-{2-chloro-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-(2,2-dimethylpropyl)piperidine
• Synonyms: 4-(2-chloro-4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}phenoxy)-1-(2,2-dimethylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11094107
• LogD (pH = 7.4): 1.6211051
• Log P: 3.3854966
• Molar Refractivity: 118.3849 cm^3
• Polarizability: 45.953236 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -4.42
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6