1-(2-{[5-(methoxymethyl)thiophen-2-yl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase ID: 496446
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: c1(sc(cc1)COC)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C15H23N3O3S/c1-21-10-12-4-5-13(22-12)15(20)17-6-8-18-7-2-3-11(9-18)14(16)19/h4-5,11H,2-3,6-10H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: SGUNBNCNDSUNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[5-(methoxymethyl)thiophen-2-yl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[5-(methoxymethyl)thiophen-2-yl]formamido}ethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8173649
• LogD (pH = 7.4): -0.09921833
• Log P: 0.40937972
• Molar Refractivity: 86.3434 cm^3
• Polarizability: 33.002525 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.37
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7