ethyl 4-{1-[2-(1H-imidazol-1-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 377848
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)Cn2cncc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C17H27N5O3/c1-2-25-17(24)21-10-8-20(9-11-21)15-4-3-6-22(12-15)16(23)13-19-7-5-18-14-19/h5,7,14-15H,2-4,6,8-13H2,1H3
• InChIKey: WCZWNGSIDWTIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(1H-imidazol-1-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(imidazol-1-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1H-imidazol-1-ylacetyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9575958
• LogD (pH = 7.4): -0.397211
• Log P: -0.26883325
• 摩尔折射率: 93.5335 cm^3
• 极化性: 36.14971 Å^3
• 极化表面积: 70.91 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: 1.04
• LOG S: -1.52
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3