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

• ChemBase编号: 700638
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: N1(C(=O)CNC(=O)C)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN4O2/c1-15(25)21-13-19(26)24-7-3-6-18(14-24)23-10-8-22(9-11-23)17-5-2-4-16(20)12-17/h2,4-5,12,18H,3,6-11,13-14H2,1H3,(H,21,25)
• InChIKey: ZSJLHCDILBMKRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2744665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9600464
• LogD (pH = 7.4): 0.718434
• Log P: 1.1382741
• 摩尔折射率: 103.6465 cm^3
• 极化性: 39.780003 Å^3
• 极化表面积: 55.89 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: 1.57
• LOG S: -2.2
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4