2-{[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 575396
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c24-18(17-16-15(4-8-20-17)21-12-22-16)23-9-5-14(6-10-23)25-11-13-3-1-2-7-19-13/h1-3,7,12,14,17,20H,4-6,8-11H2,(H,21,22)
• InChIKey: KZGPBWCQVUQRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 4-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.0408 cm^3
• Polarizability: 36.15078 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.888797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8665677
• LogD (pH = 7.4): -0.69595706
• Log P: -0.5900291

供应商提供(Chembridge)

• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -0.9