ethyl 4-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 331133
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c4OCOc4ccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C20H29N3O4/c1-2-25-20(24)23-11-9-22(10-12-23)17-6-4-8-21(14-17)13-16-5-3-7-18-19(16)27-15-26-18/h3,5,7,17H,2,4,6,8-15H2,1H3
• InChIKey: HIIBSYYHXQRHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71921986
• LogD (pH = 7.4): 1.0654515
• Log P: 2.0721982
• 摩尔折射率: 102.2914 cm^3
• 极化性: 40.238167 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -1.91
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3