2-(4-chlorophenyl)-2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 863243
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccncc1C)O
• InChI: InChI=1S/C19H22ClN3O2/c1-14-13-21-8-7-17(14)22-9-2-10-23(12-11-22)19(25)18(24)15-3-5-16(20)6-4-15/h3-8,13,18,24H,2,9-12H2,1H3
• InChIKey: FOFHJUKECZHVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(4-chlorophenyl)-2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.411452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2497727
• LogD (pH = 7.4): 1.309974
• Log P: 2.2342384
• Molar Refractivity: 99.4225 cm^3
• Polarizability: 37.7819 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.99
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3