3-chloro-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 708627
• Molecular Formular: C17H20ClN3OS
• Molecular Mass: 349.8782
• Monoisotopic Mass: 349.10156096
• SMILES: c1(C(=O)NCC2CN(Cc3nc(ccc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: Cc1cccc(n1)CN1CCC(C1)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C17H20ClN3OS/c1-12-3-2-4-14(20-12)11-21-7-5-13(10-21)9-19-17(22)16-15(18)6-8-23-16/h2-4,6,8,13H,5,7,9-11H2,1H3,(H,19,22)
• InChIKey: VAOWNYMRTBGFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: 3-chloro-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.984092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22281158
• LogD (pH = 7.4): 1.9168316
• Log P: 2.368526
• Molar Refractivity: 93.8221 cm^3
• Polarizability: 36.050167 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -1.95
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5