1-(azepan-1-yl)-3-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 793968
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: n1[nH]c(c(c1C)CCNCc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H36N4O2/c1-18-23(19(2)26-25-18)10-11-24-15-20-8-7-9-22(14-20)29-17-21(28)16-27-12-5-3-4-6-13-27/h7-9,14,21,24,28H,3-6,10-13,15-17H2,1-2H3,(H,25,26)
• InChIKey: NAMAWESKGUJBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076534
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.794866
• LogD (pH = 7.4): -1.2989811
• Log P: 2.7054176
• Molar Refractivity: 119.29 cm^3
• Polarizability: 45.894844 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.87
• LOG S: -3.55
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10