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

• ChemBase编号: 720657
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C20H27FN4O/c21-18-6-4-16(5-7-18)19-17(12-22-23-19)13-25-11-8-20(26,15-25)14-24-9-2-1-3-10-24/h4-7,12,26H,1-3,8-11,13-15H2,(H,22,23)
• InChIKey: VVHWARKSBCPYKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5486383
• LogD (pH = 7.4): -0.08539454
• Log P: 2.4454834
• 摩尔折射率: 102.1783 cm^3
• 极化性: 40.20038 Å^3
• 极化表面积: 55.39 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: 2.38
• LOG S: -2.84
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5