1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 406313
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(C(=O)Cc2ccncc2)CC(C(O)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)C(O)(C)C)Cc1ccncc1
• InChI: InChI=1S/C14H20N2O2/c1-14(2,18)12-5-8-16(10-12)13(17)9-11-3-6-15-7-4-11/h3-4,6-7,12,18H,5,8-10H2,1-2H3
• InChIKey: MSPKRCIWESPJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(pyridin-4-yl)ethanone
• 别名: 2-[1-(pyridin-4-ylacetyl)pyrrolidin-3-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.025768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0067924266
• LogD (pH = 7.4): 0.10484714
• Log P: 0.10653129
• 摩尔折射率: 69.7238 cm^3
• 极化性: 27.10079 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.13
• LOG S: -0.91
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3