3-(piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 625772
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: N1(c2ncc(C(F)(F)F)cc2)CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: OC1(CCN(C1)c1ccc(cn1)C(F)(F)F)CN1CCCCC1
• InChI: InChI=1S/C16H22F3N3O/c17-16(18,19)13-4-5-14(20-10-13)22-9-6-15(23,12-22)11-21-7-2-1-3-8-21/h4-5,10,23H,1-3,6-9,11-12H2
• InChIKey: NTODVGPNXMJBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.984644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.019361
• LogD (pH = 7.4): 0.56999856
• Log P: 2.3868024
• 摩尔折射率: 83.5265 cm^3
• 极化性: 30.75787 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.1
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4