4-(3-cyclopentylpropanoyl)-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 435265
• 分子式: C14H24N2O3
• 平均质量: 268.35196
• 单一同位素质量: 268.17869264
• SMILES: N1(C(C(=O)NCC1)CCO)C(=O)CCC1CCCC1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)CCC1CCCC1
• InChI: InChI=1S/C14H24N2O3/c17-10-7-12-14(19)15-8-9-16(12)13(18)6-5-11-3-1-2-4-11/h11-12,17H,1-10H2,(H,15,19)
• InChIKey: VNTUYQXYHOBCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopentylpropanoyl)-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-(3-cyclopentylpropanoyl)-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-(3-cyclopentylpropanoyl)-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.315179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.024172978
• LogD (pH = 7.4): 0.024173284
• Log P: 0.024173336
• 摩尔折射率: 71.7741 cm^3
• 极化性: 28.128487 Å^3
• 极化表面积: 69.64 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: -0.22
• LOG S: -2.28
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5