1-{3-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase ID: 719328
• Molecular Formular: C24H38N2O4
• Molecular Mass: 418.56952
• Monoisotopic Mass: 418.28315771
• SMILES: N1(CC(COc2c(cc(cc2)CNCCC2=CCCCC2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCC2=CCCCC2)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H38N2O4/c1-29-24-15-20(16-25-12-9-19-5-3-2-4-6-19)7-8-23(24)30-18-22(28)17-26-13-10-21(27)11-14-26/h5,7-8,15,21-22,25,27-28H,2-4,6,9-14,16-18H2,1H3
• InChIKey: CEOWRVAOURUPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC Traditional name: 1-{3-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• Synonyms: 1-{3-[4-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045744
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8134882
• LogD (pH = 7.4): -1.0322205
• Log P: 1.9979401
• Molar Refractivity: 121.2113 cm^3
• Polarizability: 47.41943 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.25
• LOG S: -3.03
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 10