N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase ID: 845772
• Molecular Formular: C22H31N3O2S
• Molecular Mass: 401.56544
• Monoisotopic Mass: 401.21369825
• SMILES: c1(c(ccs1)C)CNc1cc(C(=O)NCC2CCN(CC2)CCOC)ccc1
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C22H31N3O2S/c1-17-8-13-28-21(17)16-23-20-5-3-4-19(14-20)22(26)24-15-18-6-9-25(10-7-18)11-12-27-2/h3-5,8,13-14,18,23H,6-7,9-12,15-16H2,1-2H3,(H,24,26)
• InChIKey: GWWNHDQXKULTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• Synonyms: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0644331
• LogD (pH = 7.4): 1.5523256
• Log P: 3.1115475
• Molar Refractivity: 118.0832 cm^3
• Polarizability: 44.20611 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.66
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9