(1r,4r)-4-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}cyclohexan-1-ol

• ChemBase ID: 552379
• Molecular Formular: C25H36N2O4
• Molecular Mass: 428.56434
• Monoisotopic Mass: 428.26750764
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN[C@@H]1CC[C@H](CC1)O)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C25H36N2O4/c1-27(16-19-6-4-3-5-7-19)17-23(29)18-31-25-14-20(8-13-24(25)30-2)15-26-21-9-11-22(28)12-10-21/h3-8,13-14,21-23,26,28-29H,9-12,15-18H2,1-2H3/t21-,22-,23?
• InChIKey: CQYMCORJBNWMKB-UJZSUYIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}cyclohexan-1-ol
• Synonyms: trans-4-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05094
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3591247
• LogD (pH = 7.4): -0.57338285
• Log P: 2.741587
• Molar Refractivity: 123.5103 cm^3
• Polarizability: 48.77667 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: 2.24
• LOG S: -2.78
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 10