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

• ChemBase编号: 819066
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(CN2CCN(Cc3cc4c(OCO4)cc3)CC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c23-19(24)15-2-1-5-20-16(15)12-22-8-6-21(7-9-22)11-14-3-4-17-18(10-14)26-13-25-17/h1-5,10H,6-9,11-13H2,(H,23,24)
• InChIKey: JVCRNNYDFIBIPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5208554
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0526928
• LogD (pH = 7.4): -1.3395873
• Log P: -1.0566462
• 摩尔折射率: 95.6074 cm^3
• 极化性: 37.197487 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.64
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5