6-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 359728
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-24-16-5-7-17(8-6-16)25-13-14-3-2-10-21(12-14)18-9-4-15(11-20-18)19(22)23/h4-9,11,14H,2-3,10,12-13H2,1H3,(H,22,23)
• InChIKey: YUOLULPEMWTJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9780489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3964655
• LogD (pH = 7.4): 0.43942297
• Log P: 1.4509299
• 摩尔折射率: 95.066 cm^3
• 极化性: 36.01864 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.45
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6