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

• ChemBase编号: 387370
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCc2cnccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1cccnc1
• InChI: InChI=1S/C26H35N5O3/c1-2-34-26(33)31-18-16-30(17-19-31)25(32)22-5-7-24(8-6-22)29-14-10-23(11-15-29)28-13-9-21-4-3-12-27-20-21/h3-8,12,20,23,28H,2,9-11,13-19H2,1H3
• InChIKey: MXZJETZJQKGKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[2-(3-pyridinyl)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): -1.3553878
• LogD (pH = 7.4): -0.6376819
• Log P: 1.8686152
• 摩尔折射率: 133.419 cm^3
• 极化性: 50.673073 Å^3
• 极化表面积: 78.01 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: 2.46
• LOG S: -5.91
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6