methyl 1-{3-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase ID: 447344
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: n1n(c(cc1CNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1)C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1nn(c(c1)C)C)O
• InChI: InChI=1S/C23H34N4O4/c1-17-12-20(25-26(17)2)14-24-13-18-4-6-22(7-5-18)31-16-21(28)15-27-10-8-19(9-11-27)23(29)30-3/h4-7,12,19,21,24,28H,8-11,13-16H2,1-3H3
• InChIKey: CNUOHEPOHUSMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{3-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{3-[4-({[(1,5-dimethylpyrazol-3-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{3-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1123118
• LogD (pH = 7.4): 0.32316998
• Log P: 1.4146041
• Molar Refractivity: 131.0453 cm^3
• Polarizability: 46.73929 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.63
• LOG S: -3.9
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 10