1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 729067
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cnn(c1C)C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-16-19(14-23-24(16)2)15-25-11-9-22(10-12-25,21(26)27)28-20-8-7-17-5-3-4-6-18(17)13-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27)
• InChIKey: TZWGNHXOXLZUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.266738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.160414
• LogD (pH = 7.4): 0.10966524
• Log P: 0.16027623
• 摩尔折射率: 119.2126 cm^3
• 极化性: 42.628036 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.64
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5