3,4,7-trimethyl-2-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 398629
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C21H25N3OS/c1-14-4-5-15(2)19-18(14)16(3)20(22-19)21(25)24-9-7-23(8-10-24)12-17-6-11-26-13-17/h4-6,11,13,22H,7-10,12H2,1-3H3
• InChIKey: NBKFSUFGSZBCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[4-(3-thienylmethyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.197876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0284202
• LogD (pH = 7.4): 4.1150336
• Log P: 4.1823
• 摩尔折射率: 108.7859 cm^3
• 极化性: 41.917828 Å^3
• 极化表面积: 39.34 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: 2.5
• LOG S: -4.01
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3