3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase ID: 478068
• Molecular Formular: C21H31ClN2O2
• Molecular Mass: 378.93604
• Monoisotopic Mass: 378.20740592
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C21H31ClN2O2/c1-15(2)13-23-20(25)16-6-7-19(18(22)12-16)26-17-8-10-24(11-9-17)14-21(3,4)5/h6-7,12,17H,1,8-11,13-14H2,2-5H3,(H,23,25)
• InChIKey: PMFHBXSFFDOLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(2-methyl-2-propen-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.695918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8428333
• LogD (pH = 7.4): 2.3526294
• Log P: 4.1176567
• Molar Refractivity: 108.3392 cm^3
• Polarizability: 42.057713 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.6
• LOG S: -5.17
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7