N-[2-(2-chlorophenyl)ethyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 833463
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(Cl)cccc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c20-16-8-4-1-5-14(16)9-10-21-18(24)13-17-19(25)22-11-12-23(17)15-6-2-3-7-15/h1,4-5,8,15,17H,2-3,6-7,9-13H2,(H,21,24)(H,22,25)
• InChIKey: CWONMQVGGYCYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-2-(1-cyclopentyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5059595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19283164
• LogD (pH = 7.4): 1.8481042
• Log P: 2.2289279
• 摩尔折射率: 98.6564 cm^3
• 极化性: 38.62988 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -2.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6