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

• ChemBase ID: 415400
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N(CC(COc1cc(CNCCc2cnccc2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCc1cccnc1
• InChI: InChI=1S/C24H35N3O2/c1-27(22-9-3-2-4-10-22)18-23(28)19-29-24-11-5-7-21(15-24)17-26-14-12-20-8-6-13-25-16-20/h5-8,11,13,15-16,22-23,26,28H,2-4,9-10,12,14,17-19H2,1H3
• InChIKey: IYWCRTZWRMYLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2598567
• LogD (pH = 7.4): -1.0983007
• Log P: 3.3569653
• Molar Refractivity: 117.9757 cm^3
• Polarizability: 46.52207 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: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -3.35
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11