(1r,4r)-4-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol

• ChemBase ID: 564299
• Molecular Formular: C21H34N2O5
• Molecular Mass: 394.50506
• Monoisotopic Mass: 394.2467722
• SMILES: N1(CC(COc2c(cc(CN[C@@H]3CC[C@H](CC3)O)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CN[C@@H]2CC[C@H](CC2)O)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H34N2O5/c1-26-21-12-16(13-22-17-3-5-18(24)6-4-17)2-7-20(21)28-15-19(25)14-23-8-10-27-11-9-23/h2,7,12,17-19,22,24-25H,3-6,8-11,13-15H2,1H3/t17-,18-,19?
• InChIKey: PEKBAAFNXDNSOV-GAZRBOARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• Synonyms: trans-4-({4-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050723
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.4432995
• LogD (pH = 7.4): -1.3922372
• Log P: 0.79861325
• Molar Refractivity: 107.9722 cm^3
• Polarizability: 42.838715 Å^3
• Polar Surface Area: 83.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.38
• LOG S: -1.34
• Polar Surface Area: 83.42 Å^2
• Rotatable Bonds: 8