2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 786772
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(CN(Cc2ncccc2)CC2OCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)16-7-3-9-20-17(16)13-21(12-15-6-4-10-24-15)11-14-5-1-2-8-19-14/h1-3,5,7-9,15H,4,6,10-13H2,(H,22,23)
• InChIKey: BCJIDQCVOFLGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.299787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7450198
• LogD (pH = 7.4): -1.8273525
• Log P: -0.6480706
• 摩尔折射率: 89.366 cm^3
• 极化性: 34.83417 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.34
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7