1-[(2-ethylpyrimidin-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 357249
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H25N3O3/c1-2-21-24-14-17(15-25-21)16-26-11-9-23(10-12-26,22(27)28)29-20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13-15H,2,9-12,16H2,1H3,(H,27,28)
• InChIKey: ZZCAMLOOSLKHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0573432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4081213
• LogD (pH = 7.4): 0.2564577
• Log P: 0.40720248
• 摩尔折射率: 111.0751 cm^3
• 极化性: 44.11605 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: 2.9
• LOG S: -6.6
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6