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

• ChemBase编号: 565609
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(ncc(c1)CN1CC(CN2CCCCC2)(CC1)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C20H27FN4O/c21-18-5-4-6-19(11-18)25-14-17(12-22-25)13-24-10-7-20(26,16-24)15-23-8-2-1-3-9-23/h4-6,11-12,14,26H,1-3,7-10,13,15-16H2
• InChIKey: MWLUYCOJEGREMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3177986
• LogD (pH = 7.4): -0.2089395
• Log P: 2.1940422
• 摩尔折射率: 102.0884 cm^3
• 极化性: 39.52414 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.39
• LOG S: -2.85
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5