3-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-2,2-dimethylpropan-1-ol

• ChemBase ID: 456468
• Molecular Formular: C21H36N2O2
• Molecular Mass: 348.52274
• Monoisotopic Mass: 348.2776784
• SMILES: N1(CC(CN(CC(CO)(C)C)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: OCC(CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C)(C)C
• InChI: InChI=1S/C21H36N2O2/c1-21(2,17-24)16-22(3)14-19-6-5-12-23(15-19)13-11-18-7-9-20(25-4)10-8-18/h7-10,19,24H,5-6,11-17H2,1-4H3
• InChIKey: HBWDBYPNZDGHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-2,2-dimethylpropan-1-ol
• Synonyms: 3-[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.809855
• LogD (pH = 7.4): -0.336783
• Log P: 2.916129
• Molar Refractivity: 105.9062 cm^3
• Polarizability: 41.51299 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -1.92
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8