2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide

• ChemBase编号: 433470
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(CC(=O)NC)CCC2)CC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN4O/c1-20-18(24)14-21-7-3-6-17(13-21)23-10-8-22(9-11-23)16-5-2-4-15(19)12-16/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,20,24)
• InChIKey: ZJTSRKBDRYYLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• 别名: 2-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.91383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7420444
• LogD (pH = 7.4): 1.0597594
• Log P: 1.9113797
• 摩尔折射率: 99.3753 cm^3
• 极化性: 38.235138 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.37
• LOG S: -3.78
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4