1-{4-[2-(azocane-1-carbonyl)-4-methoxyphenoxy]piperidin-1-yl}ethan-1-one

• ChemBase ID: 475945
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: c1(C(=O)N2CCCCCCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCCCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N2O4/c1-17(25)23-14-10-18(11-15-23)28-21-9-8-19(27-2)16-20(21)22(26)24-12-6-4-3-5-7-13-24/h8-9,16,18H,3-7,10-15H2,1-2H3
• InChIKey: LIWOGYXSRBHPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(azocane-1-carbonyl)-4-methoxyphenoxy]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(azocane-1-carbonyl)-4-methoxyphenoxy]piperidin-1-yl}ethanone
• Synonyms: 1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9490994
• LogD (pH = 7.4): 1.9490997
• Log P: 1.9490997
• Molar Refractivity: 108.9225 cm^3
• Polarizability: 41.89929 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -2.4
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3