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

• ChemBase ID: 759870
• Molecular Formular: C22H31ClN2O3
• Molecular Mass: 406.94614
• Monoisotopic Mass: 406.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC=CCC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H31ClN2O3/c1-27-14-11-24-22(26)18-7-8-21(20(23)15-18)28-19-9-12-25(13-10-19)16-17-5-3-2-4-6-17/h2-3,7-8,15,17,19H,4-6,9-14,16H2,1H3,(H,24,26)
• InChIKey: TWMHQIODQUHYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18832412
• LogD (pH = 7.4): 0.9921209
• Log P: 3.2261279
• Molar Refractivity: 114.6573 cm^3
• Polarizability: 43.871006 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.18
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7