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

• ChemBase ID: 722093
• Molecular Formular: C19H31N3OS
• Molecular Mass: 349.53394
• Monoisotopic Mass: 349.21878363
• SMILES: c1(C(=O)NCCC2CN(C3CCN(CC3)C)CCC2)c(ccs1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C19H31N3OS/c1-15-8-13-24-18(15)19(23)20-9-5-16-4-3-10-22(14-16)17-6-11-21(2)12-7-17/h8,13,16-17H,3-7,9-12,14H2,1-2H3,(H,20,23)
• InChIKey: PDANHOWUPWQLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}thiophene-2-carboxamide
• Synonyms: 3-methyl-N-[2-(1'-methyl-1,4'-bipiperidin-3-yl)ethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6947038
• LogD (pH = 7.4): -0.6602122
• Log P: 2.4326465
• Molar Refractivity: 102.2854 cm^3
• Polarizability: 39.119972 Å^3
• Polar Surface Area: 35.58 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: 2.99
• LOG S: -4.3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5