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

• ChemBase编号: 844747
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(C(=O)O)ccc(n1)C)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: Cc1ccc(c(n1)N(CC1CCN(C1)c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c1-14-8-9-17(19(23)24)18(20-14)21(2)12-15-10-11-22(13-15)16-6-4-3-5-7-16/h3-9,15H,10-13H2,1-2H3,(H,23,24)
• InChIKey: OUHZRKMOBUAUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-{methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}pyridine-3-carboxylic acid
• 别名: 6-methyl-2-{methyl[(1-phenyl-3-pyrrolidinyl)methyl]amino}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.667914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9459914
• LogD (pH = 7.4): 0.72814995
• Log P: 1.0259147
• 摩尔折射率: 96.5587 cm^3
• 极化性: 35.715843 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.0
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5