1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 763388
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-18-21-10-7-16(22-18)14-23-11-8-20(9-12-23,19(24)25)26-17-6-4-5-15(2)13-17/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3,(H,24,25)
• InChIKey: QVJROEVUXPGIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9421093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08598187
• LogD (pH = 7.4): -0.25336653
• Log P: 0.090394475
• 摩尔折射率: 99.1439 cm^3
• 极化性: 38.380608 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.68
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6