3-(2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 485819
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-6-3-2-5-19(20)7-8-21(25)24-14-4-13-23(15-16-24)17-18-9-11-22-12-10-18/h2-3,5-6,9-12H,4,7-8,13-17H2,1H3
• InChIKey: XGECOFQLJDHRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-[3-(2-methoxyphenyl)propanoyl]-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.087368004
• LogD (pH = 7.4): 1.5702302
• Log P: 1.952181
• Molar Refractivity: 103.4166 cm^3
• Polarizability: 40.12062 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -2.31
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6