ethyl 4-(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 382818
• 分子式: C26H33ClN4O3
• 平均质量: 485.01822
• 单一同位素质量: 484.22411862
• SMILES: N1(C(=O)OCC)CCN(C2CCN(c3ccc(NC(=O)Cc4cc(Cl)ccc4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H33ClN4O3/c1-2-34-26(33)31-16-14-30(15-17-31)24-10-12-29(13-11-24)23-8-6-22(7-9-23)28-25(32)19-20-4-3-5-21(27)18-20/h3-9,18,24H,2,10-17,19H2,1H3,(H,28,32)
• InChIKey: RMIGKMAFAKDUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[1-(4-{[(3-chlorophenyl)acetyl]amino}phenyl)-4-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.492954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8339918
• LogD (pH = 7.4): 3.4769185
• Log P: 3.8343036
• 摩尔折射率: 137.0209 cm^3
• 极化性: 51.87847 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.29
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5