N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 420942
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCC2(CCN(CC2)C)O)C1)CCc1ncccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-23-12-8-20(27,9-13-23)15-22-19(26)16-5-6-18(25)24(14-16)11-7-17-4-2-3-10-21-17/h2-4,10,16,27H,5-9,11-15H2,1H3,(H,22,26)
• InChIKey: YKCYQFSTTIAVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[(4-hydroxy-1-methyl-4-piperidinyl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9675355
• LogD (pH = 7.4): -2.1768239
• Log P: -1.030221
• Molar Refractivity: 102.8263 cm^3
• Polarizability: 40.172012 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.19
• LOG S: -0.92
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6