N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 553316
• Molecular Formular: C21H33N3O3S
• Molecular Mass: 407.57002
• Monoisotopic Mass: 407.22426293
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)CCSC)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C21H33N3O3S/c1-22(2)13-14-23(3)21(26)17-6-5-7-19(16-17)27-18-8-11-24(12-9-18)20(25)10-15-28-4/h5-7,16,18H,8-15H2,1-4H3
• InChIKey: AMLLXHJMBSXUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4106371
• LogD (pH = 7.4): 0.34467384
• Log P: 1.4440553
• Molar Refractivity: 116.2156 cm^3
• Polarizability: 44.68673 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -2.37
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7