3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 514732
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(nccc1)CCC1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: OC1(CNCC1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C15H26N4O/c20-15(5-7-16-12-15)13-18-9-2-14(3-10-18)4-11-19-8-1-6-17-19/h1,6,8,14,16,20H,2-5,7,9-13H2
• InChIKey: QGFWPICBOPQYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrolidin-3-ol
• 别名: 3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.724757
• LogD (pH = 7.4): -3.6776688
• Log P: 0.07259284
• 摩尔折射率: 91.3814 cm^3
• 极化性: 31.368645 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -0.52
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5