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

• ChemBase ID: 530432
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1cnccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C20H30N4O3/c1-27-13-9-22-19(25)17-5-3-10-24(15-17)18-6-11-23(12-7-18)20(26)16-4-2-8-21-14-16/h2,4,8,14,17-18H,3,5-7,9-13,15H2,1H3,(H,22,25)
• InChIKey: WKFAFOQDJKUWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.595958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7017045
• LogD (pH = 7.4): -2.3866987
• Log P: -0.320852
• Molar Refractivity: 104.2143 cm^3
• Polarizability: 40.032246 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.63
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6