1-{2-[ethyl(methyl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 816781
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CN(CC)C)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C18H26N2O4/c1-4-19(3)13-16(21)20-11-9-18(10-12-20,17(22)23)24-15-8-6-5-7-14(15)2/h5-8H,4,9-13H2,1-3H3,(H,22,23)
• InChIKey: WILJRMAPNVOZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[ethyl(methyl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[ethyl(methyl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-{[ethyl(methyl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.57014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1856545
• LogD (pH = 7.4): -1.3043184
• Log P: -1.1868993
• 摩尔折射率: 91.5867 cm^3
• 极化性: 35.56104 Å^3
• 极化表面积: 70.08 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: 2.36
• LOG S: -3.65
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6