1,7-dimethyl-2-(4-methyl-2-phenylpiperazine-1-carbonyl)-1H-indole

• ChemBase编号: 352339
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H25N3O/c1-16-8-7-11-18-14-19(24(3)21(16)18)22(26)25-13-12-23(2)15-20(25)17-9-5-4-6-10-17/h4-11,14,20H,12-13,15H2,1-3H3
• InChIKey: ULQYJBUNORZBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-(4-methyl-2-phenylpiperazine-1-carbonyl)-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-(4-methyl-2-phenylpiperazine-1-carbonyl)indole
• 别名: 1,7-dimethyl-2-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.26562
• LogD (pH = 7.4): 3.544286
• Log P: 3.6584585
• 摩尔折射率: 106.1646 cm^3
• 极化性: 41.550007 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2