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

• ChemBase ID: 711239
• Molecular Formular: C22H35ClN2O3S
• Molecular Mass: 443.0429
• Monoisotopic Mass: 442.20569167
• SMILES: N1(C(CC(SC)(C)C)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CC(SC)(C)C)C
• InChI: InChI=1S/C22H35ClN2O3S/c1-16(15-22(2,3)29-5)25-11-8-18(9-12-25)28-20-7-6-17(14-19(20)23)21(26)24-10-13-27-4/h6-7,14,16,18H,8-13,15H2,1-5H3,(H,24,26)
• InChIKey: KHMHBTGYEXKXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxyethyl)-4-({1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxyethyl)-4-({1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-4-({1-[1,3-dimethyl-3-(methylthio)butyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0027962702
• LogD (pH = 7.4): 1.2639575
• Log P: 3.3881733
• Molar Refractivity: 123.2072 cm^3
• Polarizability: 47.904118 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.12
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8