1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase ID: 739426
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-12-15(23-2)16(24-13)18(22)20-10-6-14(7-11-20)17(21)19-8-4-3-5-9-19/h12,14H,3-11H2,1-2H3
• InChIKey: HCQMEGGZFFYRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• Synonyms: 1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-4-(1-piperidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2361946
• LogD (pH = 7.4): 2.2361953
• Log P: 2.2361956
• Molar Refractivity: 95.4787 cm^3
• Polarizability: 36.15627 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.88
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3