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

• ChemBase编号: 608820
• 分子式: C27H35ClN4O3
• 平均质量: 499.0448
• 单一同位素质量: 498.23976868
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCc2cc(Cl)ccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C27H35ClN4O3/c1-2-35-27(34)32-18-16-31(17-19-32)26(33)22-6-8-25(9-7-22)30-14-11-24(12-15-30)29-13-10-21-4-3-5-23(28)20-21/h3-9,20,24,29H,2,10-19H2,1H3
• InChIKey: NNHZEBZURRSOPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46690992
• LogD (pH = 7.4): 1.106385
• Log P: 3.6903324
• 摩尔折射率: 140.3807 cm^3
• 极化性: 53.438858 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6