4-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)piperazin-2-one

• ChemBase ID: 443390
• Molecular Formular: C20H30ClN3O3
• Molecular Mass: 395.9235
• Monoisotopic Mass: 395.19756952
• SMILES: c1(CN2CC(=O)NCC2)c(OCC(CN2CCCCCC2)O)ccc(c1)Cl
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CN1CCNC(=O)C1)Cl
• InChI: InChI=1S/C20H30ClN3O3/c21-17-5-6-19(16(11-17)12-24-10-7-22-20(26)14-24)27-15-18(25)13-23-8-3-1-2-4-9-23/h5-6,11,18,25H,1-4,7-10,12-15H2,(H,22,26)
• InChIKey: YSMIKIKOFMQVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)piperazin-2-one
• IUPAC Traditional name: 4-({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)piperazin-2-one
• Synonyms: 4-{2-[3-(1-azepanyl)-2-hydroxypropoxy]-5-chlorobenzyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.031556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6025546
• LogD (pH = 7.4): -0.06674438
• Log P: 1.7674522
• Molar Refractivity: 107.4278 cm^3
• Polarizability: 42.079403 Å^3
• Polar Surface Area: 65.04 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: 3.34
• LOG S: -0.78
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7