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

• ChemBase ID: 426144
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: N1(CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)C(CSC)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(CSC)C
• InChI: InChI=1S/C19H30N2O3S/c1-15(14-25-3)21-10-7-17(8-11-21)24-18-6-4-5-16(13-18)19(22)20-9-12-23-2/h4-6,13,15,17H,7-12,14H2,1-3H3,(H,20,22)
• InChIKey: ZQFZXCZAYZQODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-(2-methoxyethyl)-3-({1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0821241
• LogD (pH = 7.4): 0.5452089
• Log P: 2.0786657
• Molar Refractivity: 104.5356 cm^3
• Polarizability: 40.48511 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.83
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7