N-[2-(4-chlorophenyl)ethyl]-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetamide

• ChemBase编号: 409638
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(CC(=O)NCCc2ccc(Cl)cc2)CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)CC1CCCO1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O2/c20-17-5-3-16(4-6-17)7-8-21-19(24)15-23-11-9-22(10-12-23)14-18-2-1-13-25-18/h3-6,18H,1-2,7-15H2,(H,21,24)
• InChIKey: BIYKWNDCOHKGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.836196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15044573
• LogD (pH = 7.4): 1.5349033
• Log P: 1.9677738
• 摩尔折射率: 101.2688 cm^3
• 极化性: 39.62867 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7