5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 441094
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(N1CCC(C2CN(CC(C)(C)C)CC2)CC1)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-20(2,3)14-22-9-6-17(13-22)15-7-10-23(11-8-15)19(25)16-4-5-18(24)21-12-16/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H,21,24)
• InChIKey: NYCRJCUWQCQTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• Synonyms: 5-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.551139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7781998
• LogD (pH = 7.4): -0.3075233
• Log P: 1.9250927
• Molar Refractivity: 100.8967 cm^3
• Polarizability: 38.720837 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.05
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4