2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase ID: 729349
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H22N4O3/c1-24-12-11-20-10-7-19-16(20)13-4-8-21(9-5-13)17(23)15-14(22)3-2-6-18-15/h2-3,6-7,10,13,22H,4-5,8-9,11-12H2,1H3
• InChIKey: LRYNMHALZWAFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: 2-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-pyridinol

CALCULATED PROPERTIES

JChem

• Polarizability: 33.938736 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.582574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55516106
• LogD (pH = 7.4): 0.95113665
• Log P: 1.0320542
• Molar Refractivity: 89.5137 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -1.92