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

• ChemBase ID: 583167
• Molecular Formular: C24H41N3O2
• Molecular Mass: 403.60124
• Monoisotopic Mass: 403.31987757
• SMILES: N1(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CCN(CCC1)CC
• Canonical SMILES: CCN1CCCN(CC1)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H41N3O2/c1-3-26-13-8-14-27(16-15-26)18-21-9-7-12-24(17-21)29-20-23(28)19-25(2)22-10-5-4-6-11-22/h7,9,12,17,22-23,28H,3-6,8,10-11,13-16,18-20H2,1-2H3
• InChIKey: IHZGDZQWYPFHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7367487
• LogD (pH = 7.4): -1.1828512
• Log P: 3.2084386
• Molar Refractivity: 121.7238 cm^3
• Polarizability: 47.91229 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -4.11
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 9