1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 628640
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCC(c2nc(on2)C)CC1)cccc3
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H24N4O2/c1-13-22-20(24-27-13)14-9-11-25(12-10-14)21(26)17-7-4-6-16-15-5-2-3-8-18(15)23-19(16)17/h2-3,5,8,14,17,23H,4,6-7,9-12H2,1H3
• InChIKey: VBGNIZCLTREQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.66606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0381188
• LogD (pH = 7.4): 3.0381188
• Log P: 3.0381188
• 摩尔折射率: 103.8371 cm^3
• 极化性: 40.076874 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2