2-({4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 846798
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ccc1C)C)CCN1CCN(Cc2c(C(=O)O)cccn2)CC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCN(CC1)CCn1c(C)ccc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-5-6-16(2)23(15)13-12-21-8-10-22(11-9-21)14-18-17(19(24)25)4-3-7-20-18/h3-7H,8-14H2,1-2H3,(H,24,25)
• InChIKey: AHMLPDYNGNJZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-({4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6576958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94311357
• LogD (pH = 7.4): -0.98325974
• Log P: -0.94084483
• 摩尔折射率: 99.2718 cm^3
• 极化性: 37.715847 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6