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

• ChemBase ID: 524368
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N(CC(COc1c(CNCCc2ccncc2)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCc1ccncc1
• InChI: InChI=1S/C24H35N3O2/c1-27(22-8-3-2-4-9-22)18-23(28)19-29-24-10-6-5-7-21(24)17-26-16-13-20-11-14-25-15-12-20/h5-7,10-12,14-15,22-23,26,28H,2-4,8-9,13,16-19H2,1H3
• InChIKey: NTXLPTMUWSEERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3956945
• LogD (pH = 7.4): -0.7332655
• Log P: 3.3569653
• Molar Refractivity: 117.9757 cm^3
• Polarizability: 46.52089 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -3.29
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11