3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]benzoic acid

• ChemBase编号: 439772
• 分子式: C14H17NO2
• 平均质量: 231.29028
• 单一同位素质量: 231.12592879
• SMILES: C(=O)(c1cc(CN2CC=C(CC2)C)ccc1)O
• Canonical SMILES: CC1=CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H17NO2/c1-11-5-7-15(8-6-11)10-12-3-2-4-13(9-12)14(16)17/h2-5,9H,6-8,10H2,1H3,(H,16,17)
• InChIKey: ZFGKORSXELDFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzoic acid
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.485772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26761714
• LogD (pH = 7.4): -0.28917867
• Log P: -0.26595694
• 摩尔折射率: 69.2435 cm^3
• 极化性: 26.094284 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.31
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3