3-butyl-1-methyl-4-[2-(pyrrolidin-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 560824
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H29N3O2/c1-3-4-10-18-20(25)21(2)14-15-23(18)19(24)16-9-5-6-11-17(16)22-12-7-8-13-22/h5-6,9,11,18H,3-4,7-8,10,12-15H2,1-2H3
• InChIKey: WIMQTBOCJKOURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[2-(pyrrolidin-1-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[2-(pyrrolidin-1-yl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[2-(1-pyrrolidinyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088947
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.711907
• LogD (pH = 7.4): 2.7123656
• Log P: 2.7123713
• 摩尔折射率: 100.8505 cm^3
• 极化性: 37.99106 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5