N-[(3S)-1-benzylpiperidin-3-yl]-1,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 364389
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(n(c(cc1)C)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(n1C)C(=O)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-15-10-11-18(21(15)2)19(23)20-17-9-6-12-22(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3,(H,20,23)/t17-/m0/s1
• InChIKey: SGRMDNKXGRIDTK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpiperidin-3-yl]-1,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpiperidin-3-yl]-1,5-dimethylpyrrole-2-carboxamide
• Synonyms: N-[(3S)-1-benzylpiperidin-3-yl]-1,5-dimethyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.078556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1618789
• LogD (pH = 7.4): 1.9309945
• Log P: 2.679367
• Molar Refractivity: 94.5587 cm^3
• Polarizability: 35.84351 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -4.2
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4