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

• ChemBase ID: 529794
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)C(CCC(=C)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(CCC(=C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)8-9-18(3)24-13-10-20(11-14-24)27-21-7-5-6-19(16-21)22(25)23-12-15-26-4/h5-7,16,18,20H,1,8-15H2,2-4H3,(H,23,25)
• InChIKey: YIRQMAVXRGDWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5699835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.399631
• LogD (pH = 7.4): 0.8579345
• Log P: 2.9941375
• Molar Refractivity: 110.2104 cm^3
• Polarizability: 42.70838 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: 3.35
• LOG S: -4.26
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9