2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)-N-methylacetamide

• ChemBase ID: 399422
• Molecular Formular: C20H28ClN3O3
• Molecular Mass: 393.90762
• Monoisotopic Mass: 393.18191945
• SMILES: c1(C(=O)NCC(=O)NC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CNC(=O)CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H28ClN3O3/c1-22-19(25)13-23-20(26)17-12-14(21)6-7-18(17)27-16-8-10-24(11-9-16)15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: PQRPMQIEEDOEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)-N-methylacetamide
• IUPAC Traditional name: 2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)-N-methylacetamide
• Synonyms: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(methylamino)-2-oxoethyl]benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.596264
• LogD (pH = 7.4): -0.25857204
• Log P: 1.7701603
• Molar Refractivity: 105.9689 cm^3
• Polarizability: 40.948914 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.35
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6