2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[2-(piperidin-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 697779
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(c(nc(cc1)OC)OC)C(C(=O)O)N(CCN1CCCCC1)C
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C17H27N3O4/c1-19(11-12-20-9-5-4-6-10-20)15(17(21)22)13-7-8-14(23-2)18-16(13)24-3/h7-8,15H,4-6,9-12H2,1-3H3,(H,21,22)
• InChIKey: LNOBDPLEVPXDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[2-(piperidin-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)({methyl[2-(piperidin-1-yl)ethyl]amino})acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[methyl(2-piperidin-1-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0433874
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6806493
• LogD (pH = 7.4): -0.61073893
• Log P: -0.606445
• 摩尔折射率: 91.9882 cm^3
• 极化性: 35.741394 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.18
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8