3-chloro-N-ethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 742377
• Molecular Formular: C20H29ClN2O5S
• Molecular Mass: 444.97266
• Monoisotopic Mass: 444.14857072
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CC3OCCC3)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C20H29ClN2O5S/c1-3-22(14-17-5-4-12-27-17)20(24)15-6-7-19(18(21)13-15)28-16-8-10-23(11-9-16)29(2,25)26/h6-7,13,16-17H,3-5,8-12,14H2,1-2H3
• InChIKey: UKAMZWZBCFSQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-ethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-N-ethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-chloro-N-ethyl-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2417477
• LogD (pH = 7.4): 1.2417479
• Log P: 1.2417479
• Molar Refractivity: 112.5244 cm^3
• Polarizability: 44.310513 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.01
• LOG S: -3.92
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5