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

• ChemBase编号: 691520
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C21H29N3O2/c1-6-7-8-17-20(25)23(5)9-10-24(17)21(26)19-15(4)16-12-13(2)11-14(3)18(16)22-19/h11-12,17,22H,6-10H2,1-5H3
• InChIKey: HYYSANJOYLADRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.036332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7575574
• LogD (pH = 7.4): 3.7575574
• Log P: 3.7575574
• 摩尔折射率: 104.9685 cm^3
• 极化性: 40.719677 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4