methyl 2-(5-{1-[2-(cyclopent-2-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase编号: 635334
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)CC1C=CCC1
• InChI: InChI=1S/C18H25N3O3/c1-24-18(23)12-15-11-16(20-19-15)14-6-8-21(9-7-14)17(22)10-13-4-2-3-5-13/h2,4,11,13-14H,3,5-10,12H2,1H3,(H,19,20)
• InChIKey: WHSBRJFSBRUGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-{1-[2-(cyclopent-2-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• IUPAC传统名: methyl 2-(5-{1-[2-(cyclopent-2-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• 别名: methyl {5-[1-(cyclopent-2-en-1-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.130294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4995328
• LogD (pH = 7.4): 1.4995818
• Log P: 1.4995904
• 摩尔折射率: 92.6844 cm^3
• 极化性: 35.049854 Å^3
• 极化表面积: 75.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.12
• 极化表面积: 75.29 Å^2