3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)-N-(propan-2-yl)benzamide

• ChemBase ID: 726617
• Molecular Formular: C19H29ClN2O5S
• Molecular Mass: 432.96196
• Monoisotopic Mass: 432.14857072
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(C(C)C)CCOC)cc2)Cl)CC1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H29ClN2O5S/c1-14(2)22(11-12-26-3)19(23)15-5-6-18(17(20)13-15)27-16-7-9-21(10-8-16)28(4,24)25/h5-6,13-14,16H,7-12H2,1-4H3
• InChIKey: HONRGCPJWMLZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-chloro-N-isopropyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-N-isopropyl-N-(2-methoxyethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1927583
• LogD (pH = 7.4): 1.1927584
• Log P: 1.1927584
• Molar Refractivity: 109.732 cm^3
• Polarizability: 43.19422 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.77
• LOG S: -3.33
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5