1-cyclohexyl-4-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 670667
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-14-11-15(2)20-18(12-14)16(3)21(23-20)22(27)24-9-10-25(19(26)13-24)17-7-5-4-6-8-17/h11-12,17,23H,4-10,13H2,1-3H3
• InChIKey: SUGXBERIBXCYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5764039
• LogD (pH = 7.4): 3.5764039
• Log P: 3.5764039
• 摩尔折射率: 107.7628 cm^3
• 极化性: 41.83102 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.9
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2