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

• ChemBase编号: 734253
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-3-4-7-19-21(26)22(2)14-15-24(19)20(25)18-10-8-17(9-11-18)16-23-12-5-6-13-23/h8-11,19H,3-7,12-16H2,1-2H3
• InChIKey: YLLMXDYEAHVAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69297284
• LogD (pH = 7.4): 0.8617771
• Log P: 2.5457244
• 摩尔折射率: 104.9646 cm^3
• 极化性: 40.21347 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.43
• LOG S: -3.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6