1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 782711
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)O)(Oc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)(Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H27N3O3/c1-4-23-16(3)18(15(2)21-23)14-22-12-10-20(11-13-22,19(24)25)26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3,(H,24,25)
• InChIKey: VMKAPMOBHYTDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2370136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.342568
• LogD (pH = 7.4): -0.3761986
• Log P: -0.34221998
• 摩尔折射率: 112.1025 cm^3
• 极化性: 38.73381 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: 2.81
• LOG S: -6.28
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6