ethyl 4-[4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 374888
• 分子式: C26H41N5O3
• 平均质量: 471.63544
• 单一同位素质量: 471.3209402
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCN2CCCCC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCN1CCCCC1
• InChI: InChI=1S/C26H41N5O3/c1-2-34-26(33)31-20-18-30(19-21-31)25(32)22-6-8-24(9-7-22)29-15-10-23(11-16-29)27-12-17-28-13-4-3-5-14-28/h6-9,23,27H,2-5,10-21H2,1H3
• InChIKey: TUBMOBVFZHXRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[2-(1-piperidinyl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4205387
• LogD (pH = 7.4): -0.6478333
• Log P: 1.942164
• 摩尔折射率: 136.3694 cm^3
• 极化性: 52.05933 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.86
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6