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

• ChemBase ID: 516969
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: c1(CN(C2CC2)CC)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: CCN(C1CC1)Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H34N2O4/c1-3-23(17-4-5-17)13-16-12-20(26-2)6-7-21(16)27-15-19(25)14-22-10-8-18(24)9-11-22/h6-7,12,17-19,24-25H,3-5,8-11,13-15H2,1-2H3
• InChIKey: JQKPCRBZEOCMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045881
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.204718
• LogD (pH = 7.4): -0.6574006
• Log P: 1.1280417
• Molar Refractivity: 107.1928 cm^3
• Polarizability: 42.134106 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: 1.87
• LOG S: -2.55
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 10