4-(2-methylpropyl)-3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)piperazin-2-one

• ChemBase编号: 488478
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(CC1)CCN1CCCC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)CCN1CCCC1)C
• InChI: InChI=1S/C21H38N4O2/c1-17(2)16-25-14-8-22-21(27)19(25)15-20(26)24-12-6-18(7-13-24)5-11-23-9-3-4-10-23/h17-19H,3-16H2,1-2H3,(H,22,27)
• InChIKey: YCCQIZOVLUWNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpropyl)-3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)piperazin-2-one
• 别名: 4-isobutyl-3-(2-oxo-2-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.418873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3142424
• LogD (pH = 7.4): -1.9766756
• Log P: 0.9848456
• 摩尔折射率: 109.1998 cm^3
• 极化性: 42.69072 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -0.76
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6