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

• ChemBase ID: 524096
• Molecular Formular: C23H32ClN3O2
• Molecular Mass: 417.97208
• Monoisotopic Mass: 417.21830496
• SMILES: c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CNCCc1ncccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CNCCc1ccccn1)Cl
• InChI: InChI=1S/C23H32ClN3O2/c24-20-8-9-23(29-18-22(28)17-27-13-5-1-2-6-14-27)19(15-20)16-25-12-10-21-7-3-4-11-26-21/h3-4,7-9,11,15,22,25,28H,1-2,5-6,10,12-14,16-18H2
• InChIKey: CPNVNDZHIZXZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0792055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8055403
• LogD (pH = 7.4): 0.22404647
• Log P: 3.4864976
• Molar Refractivity: 117.9315 cm^3
• Polarizability: 46.518192 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.92
• LOG S: -3.96
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10