1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 581211
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(C(=O)O)(Oc2ccccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cnn(c1C1CC1)C)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-22-18(15-7-8-15)16(13-21-22)14-23-11-9-20(10-12-23,19(24)25)26-17-5-3-2-4-6-17/h2-6,13,15H,7-12,14H2,1H3,(H,24,25)
• InChIKey: GOOSVAJFMLGNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9672692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4067204
• LogD (pH = 7.4): -0.44724375
• Log P: -0.40721557
• 摩尔折射率: 109.9558 cm^3
• 极化性: 38.0877 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: 2.41
• LOG S: -5.92
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6