2-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 724868
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(c(CN2CCN(CC3OCCC3)CC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C16H23N3O3/c20-16(21)14-4-1-5-17-15(14)12-19-8-6-18(7-9-19)11-13-3-2-10-22-13/h1,4-5,13H,2-3,6-12H2,(H,20,21)
• InChIKey: MRHDFSNJFHPTRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.639557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0215712
• LogD (pH = 7.4): -2.113385
• Log P: -2.0212173
• 摩尔折射率: 83.4826 cm^3
• 极化性: 32.47001 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -0.45
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5