N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 653279
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N(C(=O)c1cnccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cccnc1)CC1CCCO1
• InChI: InChI=1S/C20H31N3O3/c1-25-13-11-22-9-6-17(7-10-22)15-23(16-19-5-3-12-26-19)20(24)18-4-2-8-21-14-18/h2,4,8,14,17,19H,3,5-7,9-13,15-16H2,1H3
• InChIKey: XJDSQZNUGSZUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1981122
• LogD (pH = 7.4): -0.528522
• Log P: 0.9125862
• Molar Refractivity: 102.3402 cm^3
• Polarizability: 39.50394 Å^3
• Polar Surface Area: 54.9 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: -0.11
• LOG S: -3.05
• Polar Surface Area: 54.9 Å^2