1-[4-phenyl-1-(thiophen-3-ylmethyl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 317775
• 分子式: C18H21NOS
• 平均质量: 299.43044
• 单一同位素质量: 299.1343853
• SMILES: C1(CCN(Cc2cscc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1cscc1)c1ccccc1
• InChI: InChI=1S/C18H21NOS/c1-15(20)18(17-5-3-2-4-6-17)8-10-19(11-9-18)13-16-7-12-21-14-16/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: INFHLRQPZMJRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-phenyl-1-(thiophen-3-ylmethyl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-phenyl-1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanone
• 别名: 1-[4-phenyl-1-(3-thienylmethyl)-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.582859
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.082699
• LogD (pH = 7.4): 2.8551662
• Log P: 3.787639
• 摩尔折射率: 88.2355 cm^3
• 极化性: 34.176365 Å^3
• 极化表面积: 20.31 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: 2.89
• LOG S: -2.84
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4