1-[3-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase ID: 555364
• Molecular Formular: C25H38N2O4
• Molecular Mass: 430.58022
• Monoisotopic Mass: 430.28315771
• SMILES: c1(CN(C2CCCCC2)CC#C)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H38N2O4/c1-3-13-27(21-7-5-4-6-8-21)17-20-16-24(30-2)9-10-25(20)31-19-23(29)18-26-14-11-22(28)12-15-26/h1,9-10,16,21-23,28-29H,4-8,11-15,17-19H2,2H3
• InChIKey: LRRMNWZJTPEIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC Traditional name: 1-[3-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• Synonyms: 1-[3-(2-{[cyclohexyl(2-propyn-1-yl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045881
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9223511
• LogD (pH = 7.4): 0.6160324
• Log P: 2.3330228
• Molar Refractivity: 123.8274 cm^3
• Polarizability: 48.40246 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.0
• LOG S: -2.17
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 10