1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 579114
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CN2CCCC2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C19H25FN2O3/c1-25-17-7-6-14(11-16(17)20)19(24)15-5-4-10-22(12-15)18(23)13-21-8-2-3-9-21/h6-7,11,15H,2-5,8-10,12-13H2,1H3
• InChIKey: YNQTXDQYBGELKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (3-fluoro-4-methoxyphenyl)[1-(pyrrolidin-1-ylacetyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.353815
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11400232
• LogD (pH = 7.4): 1.4295994
• Log P: 1.6826476
• 摩尔折射率: 93.9539 cm^3
• 极化性: 35.963066 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.46
• LOG S: -3.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5