1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 396545
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C23H27N3O3/c1-3-26-16-20(17(2)24-26)15-25-12-10-23(11-13-25,22(27)28)29-21-9-8-18-6-4-5-7-19(18)14-21/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,27,28)
• InChIKey: GVSGDIPVLFMRMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.281646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44950324
• LogD (pH = 7.4): 0.38933542
• Log P: 0.44911677
• 摩尔折射率: 123.403 cm^3
• 极化性: 44.470013 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -7.2
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6