N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-2-carboxamide

• ChemBase ID: 331026
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: N(C(=O)c1ncccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccccn1)CC1CCCN1CC
• InChI: InChI=1S/C22H36N4O2/c1-3-25-12-6-7-20(25)18-26(22(27)21-8-4-5-11-23-21)17-19-9-13-24(14-10-19)15-16-28-2/h4-5,8,11,19-20H,3,6-7,9-10,12-18H2,1-2H3
• InChIKey: HRPFGCCQGAPISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-2-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.2525387
• LogD (pH = 7.4): -0.83499056
• Log P: 1.7208645
• Molar Refractivity: 113.6924 cm^3
• Polarizability: 44.020912 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -0.65
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7