1-cyclopentyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 758503
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCN(C(=O)C1)C1CCCC1)c([nH]2)C
• InChI: InChI=1S/C22H29N3O2/c1-14-10-15(2)22-19(11-14)18(16(3)23-22)12-20(26)24-8-9-25(21(27)13-24)17-6-4-5-7-17/h10-11,17,23H,4-9,12-13H2,1-3H3
• InChIKey: HFKCRLMBRZEROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.855885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8781395
• LogD (pH = 7.4): 2.8781395
• Log P: 2.8781395
• 摩尔折射率: 107.4442 cm^3
• 极化性: 42.03849 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.64
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3