N-[(5-methylthiophen-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 500408
• Molecular Formular: C20H33N3OS
• Molecular Mass: 363.56052
• Monoisotopic Mass: 363.23443369
• SMILES: N1(CC(C(=O)NCc2sc(cc2)C)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1ccc(s1)C
• InChI: InChI=1S/C20H33N3OS/c1-15(2)22-11-8-18(9-12-22)23-10-4-5-17(14-23)20(24)21-13-19-7-6-16(3)25-19/h6-7,15,17-18H,4-5,8-14H2,1-3H3,(H,21,24)
• InChIKey: FZAYENFNGWGNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1'-isopropyl-N-[(5-methyl-2-thienyl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6343884
• LogD (pH = 7.4): -0.17275082
• Log P: 2.9193254
• Molar Refractivity: 106.1122 cm^3
• Polarizability: 41.16503 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: 2.98
• LOG S: -3.2
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4