3-[(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 721470
• 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)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)[C@H]1CCCO1
• InChI: InChI=1S/C19H24N4O2/c24-19(17-4-2-12-25-17)22-9-5-16(6-10-22)18-21-8-11-23(18)14-15-3-1-7-20-13-15/h1,3,7-8,11,13,16-17H,2,4-6,9-10,12,14H2/t17-/m1/s1
• InChIKey: KRFYPIZVISFNGS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• 别名: 3-[(2-{1-[(2R)-tetrahydro-2-furanylcarbonyl]-4-piperidinyl}-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): 0.03670584
• LogD (pH = 7.4): 0.8346366
• Log P: 0.86546963
• 摩尔折射率: 94.5431 cm^3
• 极化性: 36.463886 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