2-{3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 530755
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H26N4O3/c19-16(23)13-21-8-2-3-14(12-21)17(24)22-9-5-18(25,6-10-22)15-4-1-7-20-11-15/h1,4,7,11,14,25H,2-3,5-6,8-10,12-13H2,(H2,19,23)
• InChIKey: IXSJYJQHCGFCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(3-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5814915
• LogD (pH = 7.4): -1.8842393
• Log P: -1.5207332
• Molar Refractivity: 93.808 cm^3
• Polarizability: 36.493896 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -2.18
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4