ethyl 4-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 506407
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C26H35N5O4/c1-2-34-26(33)31-17-15-30(16-18-31)25(32)21-5-7-23(8-6-21)29-13-9-22(10-14-29)28-12-19-35-24-4-3-11-27-20-24/h3-8,11,20,22,28H,2,9-10,12-19H2,1H3
• InChIKey: IRKXJPFPNQOWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7360994
• LogD (pH = 7.4): -0.59377545
• Log P: 1.4995304
• 摩尔折射率: 134.6036 cm^3
• 极化性: 51.440754 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.54
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7