1-(3-chlorophenyl)-4-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]piperazine

• ChemBase编号: 567628
• 分子式: C22H35ClN4
• 平均质量: 390.9931
• 单一同位素质量: 390.25502482
• SMILES: N1(CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H35ClN4/c1-2-24-11-8-20(9-12-24)27-10-4-7-22(18-27)26-15-13-25(14-16-26)21-6-3-5-19(23)17-21/h3,5-6,17,20,22H,2,4,7-16,18H2,1H3
• InChIKey: MKHGIGNYXPVHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]piperazine
• 别名: 3-[4-(3-chlorophenyl)-1-piperazinyl]-1'-ethyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5371964
• LogD (pH = 7.4): 0.24983707
• Log P: 3.4002771
• 摩尔折射率: 116.7715 cm^3
• 极化性: 45.19959 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.37
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 3