1-[cyclohexyl(methyl)amino]-3-(3-{[(cyclopropylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 452992
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: N(CC(COc1cc(CN(CC2CC2)C)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN(CC1CC1)C
• InChI: InChI=1S/C22H36N2O2/c1-23(14-18-11-12-18)15-19-7-6-10-22(13-19)26-17-21(25)16-24(2)20-8-4-3-5-9-20/h6-7,10,13,18,20-21,25H,3-5,8-9,11-12,14-17H2,1-2H3
• InChIKey: CPMVMCCTFDKEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(3-{[(cyclopropylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(3-{[(cyclopropylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(3-{[(cyclopropylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0796175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.051888
• LogD (pH = 7.4): -0.56573945
• Log P: 3.7251287
• Molar Refractivity: 108.0017 cm^3
• Polarizability: 42.698746 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -4.38
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10