2-{5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 845977
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)CCC2CCCC2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C18H27N3O3/c22-17(6-5-13-3-1-2-4-13)21-9-7-14(8-10-21)16-11-15(19-20-16)12-18(23)24/h11,13-14H,1-10,12H2,(H,19,20)(H,23,24)
• InChIKey: ABEAMVJYRYCDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0596323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7040316
• LogD (pH = 7.4): -0.9660299
• Log P: 2.1601868
• 摩尔折射率: 91.3997 cm^3
• 极化性: 35.047646 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.53
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6