5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase ID: 314234
• Molecular Formular: C21H29ClN2O2
• Molecular Mass: 376.92016
• Monoisotopic Mass: 376.19175586
• SMILES: c1(C(=O)NCC(=C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CC(=C)CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H29ClN2O2/c1-15(2)14-23-21(25)19-13-16(22)7-8-20(19)26-18-9-11-24(12-10-18)17-5-3-4-6-17/h7-8,13,17-18H,1,3-6,9-12,14H2,2H3,(H,23,25)
• InChIKey: FUMAQGGZCBKWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC Traditional name: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide
• Synonyms: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-methyl-2-propen-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48359117
• LogD (pH = 7.4): 1.8211823
• Log P: 3.8500547
• Molar Refractivity: 106.6101 cm^3
• Polarizability: 41.305847 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.29
• LOG S: -5.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6