3-ethyl-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 481641
• 分子式: C14H26N2O4
• 平均质量: 286.36724
• 单一同位素质量: 286.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)CN(CCOC)C)CCC1)CC
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)(CC)C(=O)O)C
• InChI: InChI=1S/C14H26N2O4/c1-4-14(13(18)19)6-5-7-16(11-14)12(17)10-15(2)8-9-20-3/h4-11H2,1-3H3,(H,18,19)
• InChIKey: VFEPMQXBOLCOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[N-(2-methoxyethyl)-N-methylglycyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.165284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0926132
• LogD (pH = 7.4): -2.407603
• Log P: -2.0964704
• 摩尔折射率: 76.0617 cm^3
• 极化性: 29.771938 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.85
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7