ethyl 4-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 418154
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H31N3O5/c1-2-28-22(27)24-12-10-23(11-13-24)18-4-3-9-25(15-18)21(26)8-6-17-5-7-19-20(14-17)30-16-29-19/h5,7,14,18H,2-4,6,8-13,15-16H2,1H3
• InChIKey: ALHKNVGRIOYNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 0.6199814
• LogD (pH = 7.4): 1.7729071
• Log P: 1.8535278
• 摩尔折射率: 111.2729 cm^3
• 极化性: 43.630863 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.74
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4