6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 543681
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1c(N2CC(COc3cc(ccc3)C)CCC2)cccc1C(=O)O
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-14-5-2-7-16(11-14)24-13-15-6-4-10-21(12-15)18-9-3-8-17(20-18)19(22)23/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,22,23)
• InChIKey: NGAPYRYUFFMGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7273974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.124309
• LogD (pH = 7.4): 1.576989
• Log P: 2.139808
• 摩尔折射率: 93.272 cm^3
• 极化性: 35.259533 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.36
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5