ethyl 4-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 474187
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H30N4O3/c1-3-29-22(28)25-13-11-24(12-14-25)18-8-6-10-26(16-18)21(27)20-15-17-7-4-5-9-19(17)23(20)2/h4-5,7,9,15,18H,3,6,8,10-14,16H2,1-2H3
• InChIKey: HMKSDAAVBZVNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(1-methylindole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9593553
• LogD (pH = 7.4): 1.990216
• Log P: 2.0479994
• 摩尔折射率: 112.7143 cm^3
• 极化性: 44.19788 Å^3
• 极化表面积: 58.02 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.5
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 2