1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 720523
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C19H21NO2S/c1-15(21)19(16-6-3-2-4-7-16)9-11-20(12-10-19)18(22)14-17-8-5-13-23-17/h2-8,13H,9-12,14H2,1H3
• InChIKey: NGBZOAMRUOFSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(thiophen-2-yl)ethanone
• 别名: 1-[4-phenyl-1-(2-thienylacetyl)-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2568395
• LogD (pH = 7.4): 3.2568395
• Log P: 3.2568395
• 摩尔折射率: 92.4001 cm^3
• 极化性: 35.694138 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.18
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4