ethyl 2-(1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 351825
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(CC(=O)OCC)CCCC1)CC(=O)NCc1ncccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1CC(=O)NCc1ccccn1
• InChI: InChI=1S/C17H25N3O3/c1-2-23-17(22)11-15-8-4-6-10-20(15)13-16(21)19-12-14-7-3-5-9-18-14/h3,5,7,9,15H,2,4,6,8,10-13H2,1H3,(H,19,21)
• InChIKey: WKJNGJQVYJSORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95387816
• LogD (pH = 7.4): 0.5708039
• Log P: 0.80099005
• Molar Refractivity: 86.839 cm^3
• Polarizability: 34.306545 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -1.34
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8