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

• ChemBase ID: 793800
• Molecular Formular: C20H29ClN2O3S
• Molecular Mass: 412.97386
• Monoisotopic Mass: 412.15874148
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C1CCSCC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H29ClN2O3S/c1-25-11-8-22-20(24)15-2-3-19(18(21)14-15)26-17-4-9-23(10-5-17)16-6-12-27-13-7-16/h2-3,14,16-17H,4-13H2,1H3,(H,22,24)
• InChIKey: XNBRVKBPVBRAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxyethyl)-4-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxyethyl)-4-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-(2-methoxyethyl)-4-{[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99821377
• LogD (pH = 7.4): 0.43150738
• Log P: 2.3264265
• Molar Refractivity: 112.2488 cm^3
• Polarizability: 43.504414 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -5.07
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6