1-(3-chlorophenyl)-4-[2-(1-ethylpiperidin-4-yl)acetyl]-5-methylpiperazin-2-one

• ChemBase编号: 351222
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)CN(C(=O)CC2CCN(CC2)CC)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-3-22-9-7-16(8-10-22)11-19(25)23-14-20(26)24(13-15(23)2)18-6-4-5-17(21)12-18/h4-6,12,15-16H,3,7-11,13-14H2,1-2H3
• InChIKey: FUFHDJLZHKXGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-(1-ethylpiperidin-4-yl)acetyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(1-ethylpiperidin-4-yl)acetyl]-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(1-ethyl-4-piperidinyl)acetyl]-5-methyl-2-piperazinone

理论计算性质

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.58

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.288028
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1498625
• LogD (pH = 7.4): 0.42039284
• Log P: 2.0745451
• 摩尔折射率: 104.0417 cm^3
• 极化性: 40.456116 Å^3
• 极化表面积: 43.86 Å^2