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

• ChemBase ID: 546173
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: N(CC(COc1cc(CN(Cc2ccncc2)CC)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H37N3O2/c1-3-28(17-21-12-14-26-15-13-21)18-22-8-7-11-25(16-22)30-20-24(29)19-27(2)23-9-5-4-6-10-23/h7-8,11-16,23-24,29H,3-6,9-10,17-20H2,1-2H3
• InChIKey: IUVLYLVZJFNKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3424244
• LogD (pH = 7.4): 0.52755255
• Log P: 3.80816
• Molar Refractivity: 123.264 cm^3
• Polarizability: 48.44235 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -2.95
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 10