1-{3-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase ID: 338067
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: n1(nccc1)CCN(Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1)CC
• Canonical SMILES: CCN(Cc1cccc(c1)OCC(CN1CCC(CC1)O)O)CCn1cccn1
• InChI: InChI=1S/C22H34N4O3/c1-2-24(13-14-26-10-4-9-23-26)16-19-5-3-6-22(15-19)29-18-21(28)17-25-11-7-20(27)8-12-25/h3-6,9-10,15,20-21,27-28H,2,7-8,11-14,16-18H2,1H3
• InChIKey: CRGQTWBWYHQYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC Traditional name: 1-{3-[3-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• Synonyms: 1-{3-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045901
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.5862093
• LogD (pH = 7.4): -1.0760883
• Log P: 1.0497293
• Molar Refractivity: 126.5108 cm^3
• Polarizability: 44.8266 Å^3
• Polar Surface Area: 73.99 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: 1.22
• LOG S: -2.14
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 10