1-(3-methoxyphenyl)-4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 665904
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-15-19(18-8-3-4-9-20(18)23-15)13-21(26)24-10-11-25(22(27)14-24)16-6-5-7-17(12-16)28-2/h3-9,12,23H,10-11,13-14H2,1-2H3
• InChIKey: QSDSJFFPXNIKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(2-methyl-1H-indol-3-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.252872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.996882
• LogD (pH = 7.4): 1.996882
• Log P: 1.996882
• 摩尔折射率: 107.1894 cm^3
• 极化性: 42.127625 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.23
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4