2-{[3-(3-methylphenoxymethyl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 532711
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(CN2CC(COc3cc(ccc3)C)CCC2)nccc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-15-5-2-7-17(11-15)25-14-16-6-4-10-22(12-16)13-19-18(20(23)24)8-3-9-21-19/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H,23,24)
• InChIKey: OHHGUUSFNYBROT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1517026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38925368
• LogD (pH = 7.4): 0.26022384
• Log P: 0.3871818
• 摩尔折射率: 96.9224 cm^3
• 极化性: 37.47617 Å^3
• 极化表面积: 62.66 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: 1.11
• LOG S: -2.63
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6