3-phenyl-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 505933
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: N1(C(=O)Cc2cscc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C20H23NO2S/c22-19(9-8-16-5-2-1-3-6-16)18-7-4-11-21(14-18)20(23)13-17-10-12-24-15-17/h1-3,5-6,10,12,15,18H,4,7-9,11,13-14H2
• InChIKey: CZDOBSBOVVFTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}propan-1-one
• 别名: 3-phenyl-1-[1-(3-thienylacetyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 19.656515
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8693976
• LogD (pH = 7.4): 3.8693976
• Log P: 3.8693976
• 摩尔折射率: 97.1889 cm^3
• 极化性: 37.53519 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.35
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6