ethyl 4-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 375886
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(oc2c(c1)cccc2)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H29N3O3/c1-2-26-21(25)24-12-10-23(11-13-24)18-7-5-9-22(15-18)16-19-14-17-6-3-4-8-20(17)27-19/h3-4,6,8,14,18H,2,5,7,9-13,15-16H2,1H3
• InChIKey: UFKQTVHBWKEKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1-benzofuran-2-ylmethyl)-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): -0.71186066
• LogD (pH = 7.4): 0.8630589
• Log P: 2.5280893
• 摩尔折射率: 105.2431 cm^3
• 极化性: 42.140785 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.1
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 3