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

• ChemBase ID: 428988
• Molecular Formular: C21H30ClN3O3
• Molecular Mass: 407.9342
• Monoisotopic Mass: 407.19756952
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30ClN3O3/c1-15(26)23-10-11-24-21(27)19-14-16(22)6-7-20(19)28-18-8-12-25(13-9-18)17-4-2-3-5-17/h6-7,14,17-18H,2-5,8-13H2,1H3,(H,23,26)(H,24,27)
• InChIKey: NOWWUSUSBROMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)ethyl]acetamide
• IUPAC Traditional name: N-[2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)ethyl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4691892
• LogD (pH = 7.4): -0.13168077
• Log P: 1.8973063
• Molar Refractivity: 110.559 cm^3
• Polarizability: 42.784344 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7