3-chloro-4-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 682447
• Molecular Formular: C23H29ClN2O4
• Molecular Mass: 432.94036
• Monoisotopic Mass: 432.1815851
• SMILES: C(=O)(c1cc(c(OC2CCN(C/C(=C/c3occc3)/C)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C23H29ClN2O4/c1-17(14-20-4-3-12-29-20)16-26-10-7-19(8-11-26)30-22-6-5-18(15-21(22)24)23(27)25-9-13-28-2/h3-6,12,14-15,19H,7-11,13,16H2,1-2H3,(H,25,27)/b17-14+
• InChIKey: JRROLLOCNKIRSE-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6598425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.911281
• LogD (pH = 7.4): 2.6221766
• Log P: 3.111763
• Molar Refractivity: 119.3998 cm^3
• Polarizability: 45.62161 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -5.24
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8