N-[3-(dimethylamino)propyl]-N-methyl-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-amine

• ChemBase ID: 506608
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2)C)C
• InChI: InChI=1S/C18H28N4OS/c1-20(2)8-5-9-21(3)14-6-4-10-22(13-14)18(23)16-12-17-15(19-16)7-11-24-17/h7,11-12,14,19H,4-6,8-10,13H2,1-3H3
• InChIKey: DLEIXQFOQICNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-N-methyl-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-amine
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-N-methyl-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-amine
• Synonyms: N,N,N'-trimethyl-N'-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-piperidinyl]-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.145869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.617441
• LogD (pH = 7.4): -1.007774
• Log P: 1.1653957
• Molar Refractivity: 100.8985 cm^3
• Polarizability: 39.598923 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -3.03
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 6