N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 738729
• Molecular Formular: C21H35N3O2S
• Molecular Mass: 393.5865
• Monoisotopic Mass: 393.24499838
• SMILES: C(=O)(N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)c1cscc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cscc1)CC1CCCN1CC
• InChI: InChI=1S/C21H35N3O2S/c1-3-23-9-4-5-20(23)16-24(21(25)19-8-14-27-17-19)15-18-6-10-22(11-7-18)12-13-26-2/h8,14,17-18,20H,3-7,9-13,15-16H2,1-2H3
• InChIKey: AEJARCLUBZFASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}thiophene-3-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6550274
• LogD (pH = 7.4): -0.24055277
• Log P: 2.3331287
• Molar Refractivity: 113.3271 cm^3
• Polarizability: 43.576614 Å^3
• Polar Surface Area: 36.02 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: 2.77
• LOG S: -1.5
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7