1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 562194
• Molecular Formular: C24H41N3O3
• Molecular Mass: 419.60064
• Monoisotopic Mass: 419.31479219
• SMILES: c1(c(OCC(CN(C2CCCCC2)C)O)cccc1)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)CCN1CCOCC1
• InChI: InChI=1S/C24H41N3O3/c1-25(12-13-27-14-16-29-17-15-27)18-21-8-6-7-11-24(21)30-20-23(28)19-26(2)22-9-4-3-5-10-22/h6-8,11,22-23,28H,3-5,9-10,12-20H2,1-2H3
• InChIKey: VKRCSOKSBIJLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3125622
• LogD (pH = 7.4): -0.43382734
• Log P: 2.7446954
• Molar Refractivity: 123.1533 cm^3
• Polarizability: 48.58871 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.63
• LOG S: -0.76
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11