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

• ChemBase ID: 721981
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: N1(C2CN(CC(CO)(C)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: OCC(CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC)(C)C
• InChI: InChI=1S/C21H35N3O2/c1-21(2,17-25)16-22-10-4-5-19(15-22)24-13-11-23(12-14-24)18-6-8-20(26-3)9-7-18/h6-9,19,25H,4-5,10-17H2,1-3H3
• InChIKey: CMELNRRWBCRIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92437935
• LogD (pH = 7.4): 0.50863165
• Log P: 2.59648
• Molar Refractivity: 108.1472 cm^3
• Polarizability: 41.987995 Å^3
• Polar Surface Area: 39.18 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: 1.65
• LOG S: -1.97
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5