2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 362582
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(NC(=O)CC2N(C3CCCC3)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C20H27N3O2/c24-18(22-20(10-11-20)15-6-2-1-3-7-15)14-17-19(25)21-12-13-23(17)16-8-4-5-9-16/h1-3,6-7,16-17H,4-5,8-14H2,(H,21,25)(H,22,24)
• InChIKey: CLTBJJAPTBAUEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11750029
• LogD (pH = 7.4): 1.4505866
• Log P: 1.7255553
• 摩尔折射率: 96.1974 cm^3
• 极化性: 37.863163 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.33
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5