ethyl 1-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}piperidine-4-carboxylate

• ChemBase编号: 748973
• 分子式: C26H40N4O3
• 平均质量: 456.6208
• 单一同位素质量: 456.31004116
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N3CCC(C(=O)OCC)CC3)CC2)cc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C26H40N4O3/c1-3-27-17-19-30(20-18-27)25(31)21-5-7-23(8-6-21)29-15-11-24(12-16-29)28-13-9-22(10-14-28)26(32)33-4-2/h5-8,22,24H,3-4,9-20H2,1-2H3
• InChIKey: WWRUXQLYOVIUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}piperidine-4-carboxylate
• 别名: ethyl 1'-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.624116
• LogD (pH = 7.4): 0.5113158
• Log P: 2.1858284
• 摩尔折射率: 133.5078 cm^3
• 极化性: 50.920322 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.73
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4