N-methyl-N-(1-methylpiperidin-4-yl)-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase ID: 407229
• Molecular Formular: C23H31N3O4S2
• Molecular Mass: 477.63994
• Monoisotopic Mass: 477.17559849
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C2CCN(CC2)C)C)cc(c2scc(c2)C)c1)N1CCOCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1scc(c1)C)C
• InChI: InChI=1S/C23H31N3O4S2/c1-17-12-22(31-16-17)18-13-19(23(27)25(3)20-4-6-24(2)7-5-20)15-21(14-18)32(28,29)26-8-10-30-11-9-26/h12-16,20H,4-11H2,1-3H3
• InChIKey: AVVCAUQQZHJROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpiperidin-4-yl)-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-methyl-N-(1-methylpiperidin-4-yl)-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• Synonyms: N-methyl-N-(1-methyl-4-piperidinyl)-3-(4-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.80871964
• LogD (pH = 7.4): 0.94166887
• Log P: 2.0707216
• Molar Refractivity: 128.474 cm^3
• Polarizability: 50.822178 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.22
• LOG S: -3.25
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4