3-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 605752
• 分子式: C19H23NOS
• 平均质量: 313.45702
• 单一同位素质量: 313.15003536
• SMILES: N1(CC(C(=O)CCc2ccccc2)CCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C19H23NOS/c21-19(9-8-16-5-2-1-3-6-16)18-7-4-11-20(14-18)13-17-10-12-22-15-17/h1-3,5-6,10,12,15,18H,4,7-9,11,13-14H2
• InChIKey: SNWUDLOAKLDHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 3-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 3-phenyl-1-[1-(3-thienylmethyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 18.97493
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8266699
• LogD (pH = 7.4): 3.599085
• Log P: 4.5326366
• 摩尔折射率: 92.8084 cm^3
• 极化性: 36.02287 Å^3
• 极化表面积: 20.31 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: 3.48
• LOG S: -3.45
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6