2-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 715303
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(nccc1)CN(CC1CN(c2ccccc2)CC1)C)C(=O)O
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-21(14-18-17(19(23)24)8-5-10-20-18)12-15-9-11-22(13-15)16-6-3-2-4-7-16/h2-8,10,15H,9,11-14H2,1H3,(H,23,24)
• InChIKey: JYGVKVZZVXENJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1581898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3219621
• LogD (pH = 7.4): -0.38063034
• Log P: -0.31612206
• 摩尔折射率: 95.2456 cm^3
• 极化性: 36.175407 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.83
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6