1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 522674
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: N(CC(COc1c(cc(CN(Cc2ncccc2)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C25H37N3O3/c1-27(17-21-9-7-8-14-26-21)16-20-12-13-24(25(15-20)30-3)31-19-23(29)18-28(2)22-10-5-4-6-11-22/h7-9,12-15,22-23,29H,4-6,10-11,16-19H2,1-3H3
• InChIKey: NNCFWPPREZQDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2-pyridinylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5142276
• LogD (pH = 7.4): 0.9096758
• Log P: 3.3751528
• Molar Refractivity: 124.4564 cm^3
• Polarizability: 49.10331 Å^3
• Polar Surface Area: 58.06 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: 3.21
• LOG S: -2.77
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 10