N-(2-methoxyethyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 760400
• Molecular Formular: C19H30N4O3S
• Molecular Mass: 394.5315
• Monoisotopic Mass: 394.20386184
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H30N4O3S/c1-14-21-17(13-27-14)19(25)22-9-5-16(6-10-22)23-8-3-4-15(12-23)18(24)20-7-11-26-2/h13,15-16H,3-12H2,1-2H3,(H,20,24)
• InChIKey: UMDNUAAAKRCIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: -0.66
• LOG S: -2.82
• Polar Surface Area: 74.77 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.540292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2990928
• LogD (pH = 7.4): -1.9542304
• Log P: 0.06452826
• Molar Refractivity: 105.6483 cm^3
• Polarizability: 40.523327 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6