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

• ChemBase编号: 575396
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 4-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 摩尔折射率: 93.0408 cm^3
• 极化性: 36.15078 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8665677
• LogD (pH = 7.4): -0.69595706
• Log P: -0.5900291

Provided by Chembridge

• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -0.9