3-chloro-N-(2-methoxyethyl)-4-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 575213
• Molecular Formular: C22H33ClN2O3
• Molecular Mass: 408.96202
• Monoisotopic Mass: 408.21797061
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C(CCC(=C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CCC(=C)C)C
• InChI: InChI=1S/C22H33ClN2O3/c1-16(2)5-6-17(3)25-12-9-19(10-13-25)28-21-8-7-18(15-20(21)23)22(26)24-11-14-27-4/h7-8,15,17,19H,1,5-6,9-14H2,2-4H3,(H,24,26)
• InChIKey: QETBXBZYEDQIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxyethyl)-4-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxyethyl)-4-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-4-{[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22015722
• LogD (pH = 7.4): 1.5263001
• Log P: 3.5981822
• Molar Refractivity: 115.0152 cm^3
• Polarizability: 44.59599 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.17
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9