1-{1-[4-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase ID: 668889
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(N1CCC(C(CC(C)C)O)CC1)c1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C17H26N2O3/c1-12(2)9-16(21)14-4-7-19(8-5-14)17(22)15-10-13(11-20)3-6-18-15/h3,6,10,12,14,16,20-21H,4-5,7-9,11H2,1-2H3
• InChIKey: YMLOEXXQVMJVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC Traditional name: 1-{1-[4-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• Synonyms: 1-(1-{[4-(hydroxymethyl)pyridin-2-yl]carbonyl}piperidin-4-yl)-3-methylbutan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1213996
• LogD (pH = 7.4): 1.1214117
• Log P: 1.1214119
• Molar Refractivity: 85.8515 cm^3
• Polarizability: 33.039173 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.71
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5