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

• ChemBase编号: 489437
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: N1(C(=O)CC2CCN(CC2)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CC1CCN(CC1)C
• InChI: InChI=1S/C20H36N4O3/c1-3-27-20(26)23-13-11-22(12-14-23)18-5-4-8-24(16-18)19(25)15-17-6-9-21(2)10-7-17/h17-18H,3-16H2,1-2H3
• InChIKey: SEEVGFNDGWRNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1-methyl-4-piperidinyl)acetyl]-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): -3.682755
• LogD (pH = 7.4): -0.84829676
• Log P: 0.6266132
• 摩尔折射率: 106.4845 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 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: 1.28
• LOG S: -1.62
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3