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

• ChemBase ID: 388130
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H22N4O3/c1-24-12-11-20-10-7-18-15(20)13-4-8-21(9-5-13)17(23)14-3-2-6-19-16(14)22/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,19,22)
• InChIKey: BRPLCNYJJKKKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.018097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77300954
• LogD (pH = 7.4): 1.4149251
• Log P: 1.4454554
• Molar Refractivity: 90.1992 cm^3
• Polarizability: 33.93666 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.21
• LOG S: -1.89
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5