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

• ChemBase编号: 389963
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-3-4-8-19-21(26)22(2)15-16-24(19)20(25)17-9-11-18(12-10-17)23-13-6-5-7-14-23/h9-12,19H,3-8,13-16H2,1-2H3
• InChIKey: NUSPDIGWTZFBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[4-(piperidin-1-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[4-(piperidin-1-yl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[4-(1-piperidinyl)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): 3.1425664
• LogD (pH = 7.4): 3.1567562
• Log P: 3.15694
• 摩尔折射率: 105.4515 cm^3
• 极化性: 39.82988 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: 2.53
• LOG S: -3.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5