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

• ChemBase编号: 529105
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(n(nc1C)C)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C)C
• InChI: InChI=1S/C23H27N3O3/c1-16-21(17(2)25(3)24-16)15-26-12-10-23(11-13-26,22(27)28)29-20-9-8-18-6-4-5-7-19(18)14-20/h4-9,14H,10-13,15H2,1-3H3,(H,27,28)
• InChIKey: VKMUNAOBGOXTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-[(trimethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3587277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29019514
• LogD (pH = 7.4): 0.25879267
• Log P: 0.29102707
• 摩尔折射率: 123.8041 cm^3
• 极化性: 44.390385 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: 3.51
• LOG S: -7.14
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5