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

• ChemBase编号: 464269
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: N1(C(=O)C(=O)N)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)C(=O)N
• InChI: InChI=1S/C17H23ClN4O2/c18-13-3-1-4-14(11-13)20-7-9-21(10-8-20)15-5-2-6-22(12-15)17(24)16(19)23/h1,3-4,11,15H,2,5-10,12H2,(H2,19,23)
• InChIKey: ZMLBYLDLWWYGJP-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}-2-oxoacetamide
• IUPAC传统名: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoacetamide
• 别名: 2-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 14.108551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25563762
• LogD (pH = 7.4): 1.2031422
• Log P: 1.3962089
• 摩尔折射率: 94.4601 cm^3
• 极化性: 36.109364 Å^3
• 极化表面积: 69.88 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: 1
• Log P: 1.01
• LOG S: -2.62
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3