1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 770915
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(Cc2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-2-20-18-21-12-15(13-22-18)14-23-10-8-19(9-11-23,17(24)25)26-16-6-4-3-5-7-16/h3-7,12-13H,2,8-11,14H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: JUAKTUJBWVBNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.891856
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8705033
• LogD (pH = 7.4): -1.0206066
• Log P: -0.8707243
• 摩尔折射率: 100.262 cm^3
• 极化性: 37.8404 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.53
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7