methyl 4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}butanoate

• ChemBase ID: 486448
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(CC(NC(=O)CCCC(=O)OC)CCC1)Cc1ncccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H25N3O3/c1-23-17(22)9-4-8-16(21)19-15-7-5-11-20(13-15)12-14-6-2-3-10-18-14/h2-3,6,10,15H,4-5,7-9,11-13H2,1H3,(H,19,21)
• InChIKey: ITOIZNLPSZCYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}butanoate
• IUPAC Traditional name: methyl 4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}butanoate
• Synonyms: methyl 5-oxo-5-{[1-(2-pyridinylmethyl)-3-piperidinyl]amino}pentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6163801
• LogD (pH = 7.4): 0.5881551
• Log P: 0.68119484
• Molar Refractivity: 86.7898 cm^3
• Polarizability: 34.30657 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: 1.2
• LOG S: -2.39
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7