ethyl 4-[1-(1H-indole-5-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 389324
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H28N4O3/c1-2-28-21(27)24-12-10-23(11-13-24)18-4-3-9-25(15-18)20(26)17-5-6-19-16(14-17)7-8-22-19/h5-8,14,18,22H,2-4,9-13,15H2,1H3
• InChIKey: NILNHPQCGJFXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(1H-indole-5-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(1H-indole-5-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1H-indol-5-ylcarbonyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.91626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8172624
• LogD (pH = 7.4): 1.8467541
• Log P: 1.9043223
• 摩尔折射率: 107.9401 cm^3
• 极化性: 42.42987 Å^3
• 极化表面积: 68.88 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: 1
• Log P: 2.77
• LOG S: -4.76
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 2