2-[2-(1-ethylpiperidin-4-yl)-N-methylacetamido]-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 709205
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N(C(C(=O)O)c1cnccc1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-3-20-9-6-13(7-10-20)11-15(21)19(2)16(17(22)23)14-5-4-8-18-12-14/h4-5,8,12-13,16H,3,6-7,9-11H2,1-2H3,(H,22,23)
• InChIKey: RLJISIAIPZJGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-ethylpiperidin-4-yl)-N-methylacetamido]-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [2-(1-ethylpiperidin-4-yl)-N-methylacetamido](pyridin-3-yl)acetic acid
• 别名: [[(1-ethyl-4-piperidinyl)acetyl](methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2106853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1566715
• LogD (pH = 7.4): -2.0928755
• Log P: -2.0895708
• 摩尔折射率: 87.5949 cm^3
• 极化性: 34.054276 Å^3
• 极化表面积: 73.74 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: 0.91
• LOG S: -1.01
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6