methyl 1-{3-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase ID: 432044
• Molecular Formular: C24H36N4O4
• Molecular Mass: 444.56704
• Monoisotopic Mass: 444.27365565
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(Cc1cn(nc1C)C)C)O
• InChI: InChI=1S/C24H36N4O4/c1-18-21(15-27(3)25-18)14-26(2)13-19-6-5-7-23(12-19)32-17-22(29)16-28-10-8-20(9-11-28)24(30)31-4/h5-7,12,15,20,22,29H,8-11,13-14,16-17H2,1-4H3
• InChIKey: QIHGZPKYHOZYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{3-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{3-[3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• Synonyms: methyl 1-[3-(3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079075
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.929829
• LogD (pH = 7.4): 0.5308279
• Log P: 1.6479889
• Molar Refractivity: 136.304 cm^3
• Polarizability: 48.576363 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.2
• LOG S: -3.13
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 10