ethyl 4-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 449132
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H30N4O2/c1-2-27-21(26)25-12-10-24(11-13-25)18-6-5-9-23(16-18)15-17-14-22-20-8-4-3-7-19(17)20/h3-4,7-8,14,18,22H,2,5-6,9-13,15-16H2,1H3
• InChIKey: IUGSLUQOHSXIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87675273
• LogD (pH = 7.4): 0.41482332
• Log P: 2.5477266
• 摩尔折射率: 107.611 cm^3
• 极化性: 42.977467 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.6
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3