2,2-dimethyl-3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]propan-1-ol

• ChemBase ID: 607832
• Molecular Formular: C21H36N2O
• Molecular Mass: 332.52334
• Monoisotopic Mass: 332.28276378
• SMILES: N1(CC(CN(CC(CO)(C)C)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: OCC(CN(CC1CCCN(C1)CCc1ccccc1C)C)(C)C
• InChI: InChI=1S/C21H36N2O/c1-18-8-5-6-10-20(18)11-13-23-12-7-9-19(15-23)14-22(4)16-21(2,3)17-24/h5-6,8,10,19,24H,7,9,11-17H2,1-4H3
• InChIKey: LLLDTLYUFFSMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]propan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]propan-1-ol
• Synonyms: 2,2-dimethyl-3-[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2685313
• LogD (pH = 7.4): 0.16823976
• Log P: 3.5872216
• Molar Refractivity: 104.4842 cm^3
• Polarizability: 40.788227 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -2.29
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 8