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

• ChemBase ID: 365234
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1sccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H29N3O3S/c1-25-12-8-20-18(23)15-4-2-9-22(14-15)16-6-10-21(11-7-16)19(24)17-5-3-13-26-17/h3,5,13,15-16H,2,4,6-12,14H2,1H3,(H,20,23)
• InChIKey: ABZLLGHTKYYFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.561118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5588443
• LogD (pH = 7.4): -1.2266867
• Log P: 0.8097018
• Molar Refractivity: 103.2611 cm^3
• Polarizability: 39.617897 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.62
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6