1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase ID: 374842
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(=O)CCCN2CCCCC2)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CCCN1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c23-18(7-5-13-21-11-2-1-3-12-21)22-14-8-19(24,9-15-22)17-6-4-10-20-16-17/h4,6,10,16,24H,1-3,5,7-9,11-15H2
• InChIKey: LHTIQRKTVZEEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• Synonyms: 1-[4-(1-piperidinyl)butanoyl]-4-(3-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9741979
• LogD (pH = 7.4): -1.5497985
• Log P: 0.43323135
• Molar Refractivity: 95.3543 cm^3
• Polarizability: 37.101334 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.58
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5