3-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]-2,2-dimethylpropan-1-ol

• ChemBase ID: 759474
• Molecular Formular: C22H38N2O2
• Molecular Mass: 362.54932
• Monoisotopic Mass: 362.29332847
• SMILES: N1(CC(CN(CC(CO)(C)C)CC)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: CCN(CC(CO)(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H38N2O2/c1-5-23(17-22(2,3)18-25)15-20-9-7-12-24(16-20)13-11-19-8-6-10-21(14-19)26-4/h6,8,10,14,20,25H,5,7,9,11-13,15-18H2,1-4H3
• InChIKey: ZQAYUMUHKVNNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3100245
• LogD (pH = 7.4): -0.0033983446
• Log P: 3.272937
• Molar Refractivity: 110.6548 cm^3
• Polarizability: 43.358837 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -2.29
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8