1-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)azetidin-3-ol

• ChemBase ID: 573804
• Molecular Formular: C19H29ClN2O3
• Molecular Mass: 368.89816
• Monoisotopic Mass: 368.18667048
• SMILES: N1(Cc2c(OCC(CN3CCCCCC3)O)ccc(c2)Cl)CC(C1)O
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CN1CC(C1)O)Cl
• InChI: InChI=1S/C19H29ClN2O3/c20-16-5-6-19(15(9-16)10-22-11-17(23)12-22)25-14-18(24)13-21-7-3-1-2-4-8-21/h5-6,9,17-18,23-24H,1-4,7-8,10-14H2
• InChIKey: VRJICARQFQFTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)azetidin-3-ol
• IUPAC Traditional name: 1-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)azetidin-3-ol
• Synonyms: 1-[2-(3-azepan-1-yl-2-hydroxypropoxy)-5-chlorobenzyl]azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2721498
• LogD (pH = 7.4): 0.40567893
• Log P: 2.2424004
• Molar Refractivity: 100.5868 cm^3
• Polarizability: 39.64104 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: -3.45
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7