1-(carbamoylmethyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 618498
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(C(=O)C1CCCN(C1)CC(=O)N)Cc1ccc(s1)C
• InChI: InChI=1S/C17H27N3O3S/c1-13-5-6-15(24-13)11-20(8-3-9-21)17(23)14-4-2-7-19(10-14)12-16(18)22/h5-6,14,21H,2-4,7-12H2,1H3,(H2,18,22)
• InChIKey: PMRLQDXRONARIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.683659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5857714
• LogD (pH = 7.4): 0.042232186
• Log P: 0.3837108
• Molar Refractivity: 95.4549 cm^3
• Polarizability: 36.712833 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.88
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 8