2,3-dimethyl-7-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 382541
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCN(CC1)CCN1CCCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C21H30N4O/c1-16-17(2)22-20-18(16)6-5-7-19(20)21(26)25-14-12-24(13-15-25)11-10-23-8-3-4-9-23/h5-7,22H,3-4,8-15H2,1-2H3
• InChIKey: PLJDQRXTMWZLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• 别名: 2,3-dimethyl-7-{[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.083357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0512438
• LogD (pH = 7.4): 0.22235231
• Log P: 2.3545444
• 摩尔折射率: 107.8174 cm^3
• 极化性: 41.933483 Å^3
• 极化表面积: 42.58 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: 2.05
• LOG S: -3.54
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4