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

• ChemBase编号: 407723
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)CN(C(=O)CN2C(CC)CCCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCC1CCCCN1CC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-2-16-7-3-4-9-21(16)13-18(24)22-10-11-23(19(25)14-22)17-8-5-6-15(20)12-17/h5-6,8,12,16H,2-4,7,9-11,13-14H2,1H3
• InChIKey: GNVBYNMVBQPOMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2981205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.124962606
• LogD (pH = 7.4): 1.6347357
• Log P: 2.306897
• 摩尔折射率: 99.0867 cm^3
• 极化性: 38.618145 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.62
• LOG S: -4.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4