2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzoic acid

• ChemBase编号: 424156
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H24N2O2/c1-13-6-4-5-9-19(13)15-11-18(12-15)10-14-7-2-3-8-16(14)17(20)21/h2-3,7-8,13,15H,4-6,9-12H2,1H3,(H,20,21)
• InChIKey: NBQBQMGXOYSXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.7007012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010829641
• LogD (pH = 7.4): 0.0069661285
• Log P: 0.014539232
• 摩尔折射率: 84.138 cm^3
• 极化性: 32.658634 Å^3

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.03