methyl 1-{2-hydroxy-3-[3-({[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase ID: 846606
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNCCCn1cccn1)O
• InChI: InChI=1S/C23H34N4O4/c1-30-23(29)20-7-13-26(14-8-20)17-21(28)18-31-22-6-2-5-19(15-22)16-24-9-3-11-27-12-4-10-25-27/h2,4-6,10,12,15,20-21,24,28H,3,7-9,11,13-14,16-18H2,1H3
• InChIKey: YJHXPEYRPQHUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07909
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.2771363
• LogD (pH = 7.4): -1.5246816
• Log P: 1.2707783
• Molar Refractivity: 130.7596 cm^3
• Polarizability: 46.820415 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.23
• LOG S: -3.42
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 12