1-(4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 366233
• 分子式: C22H33ClN4O
• 平均质量: 404.97662
• 单一同位素质量: 404.23428938
• SMILES: N1(CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H33ClN4O/c1-18(28)24-10-7-20(8-11-24)27-9-3-6-22(17-27)26-14-12-25(13-15-26)21-5-2-4-19(23)16-21/h2,4-5,16,20,22H,3,6-15,17H2,1H3
• InChIKey: XUXCBLYSVKWKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[4-(3-chlorophenyl)-1-piperazinyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2922658
• LogD (pH = 7.4): 0.1069599
• Log P: 2.2703636
• 摩尔折射率: 116.2941 cm^3
• 极化性: 44.87092 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.1
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3