2-[(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 640191
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H]2OCCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)[C@H]1CCCO1
• InChI: InChI=1S/C19H24N4O2/c24-19(17-5-3-13-25-17)22-10-6-15(7-11-22)18-21-9-12-23(18)14-16-4-1-2-8-20-16/h1-2,4,8-9,12,15,17H,3,5-7,10-11,13-14H2/t17-/m1/s1
• InChIKey: QUWAQKBHTIXGFD-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• 别名: 2-[(2-{1-[(2R)-tetrahydrofuran-2-ylcarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 19.953098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19278802
• LogD (pH = 7.4): 0.91804034
• Log P: 0.94694155
• 摩尔折射率: 94.0209 cm^3
• 极化性: 36.464756 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -1.55
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4