3-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 844358
• Molecular Formular: C24H38N2O3
• Molecular Mass: 402.57012
• Monoisotopic Mass: 402.28824309
• SMILES: C(=O)(c1cc(OC2CCN(CC2)CC(CCC=C(C)C)C)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C24H38N2O3/c1-19(2)7-5-8-20(3)18-26-14-11-22(12-15-26)29-23-10-6-9-21(17-23)24(27)25-13-16-28-4/h6-7,9-10,17,20,22H,5,8,11-16,18H2,1-4H3,(H,25,27)
• InChIKey: JYEGTZCZRMMAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-{[1-(2,6-dimethyl-5-hepten-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): 0.38773745
• LogD (pH = 7.4): 1.6701859
• Log P: 3.7737389
• Molar Refractivity: 120.5377 cm^3
• Polarizability: 46.394653 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.5
• LOG S: -5.43
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10