2-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 860058
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(N2CC(N(CC2)CCCc2ccccc2)CCO)c(C(=O)O)cccn1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)c1ncccc1C(=O)O
• InChI: InChI=1S/C21H27N3O3/c25-15-10-18-16-24(20-19(21(26)27)9-4-11-22-20)14-13-23(18)12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,11,18,25H,5,8,10,12-16H2,(H,26,27)
• InChIKey: VPMHDPCABMKMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]pyridine-3-carboxylic acid
• 别名: 2-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.2332428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08671211
• LogD (pH = 7.4): 0.10523473
• Log P: 0.117894135
• 摩尔折射率: 106.746 cm^3
• 极化性: 40.40631 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8