4-[2-(4-phenylpiperidin-1-yl)ethyl]thiomorpholine

• ChemBase编号: 426492
• 分子式: C17H26N2S
• 平均质量: 290.46674
• 单一同位素质量: 290.18166984
• SMILES: N1(CCC(CC1)c1ccccc1)CCN1CCSCC1
• Canonical SMILES: S1CCN(CC1)CCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H26N2S/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)10-11-19-12-14-20-15-13-19/h1-5,17H,6-15H2
• InChIKey: IXRACAPJYQEPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-phenylpiperidin-1-yl)ethyl]thiomorpholine
• IUPAC传统名: 4-[2-(4-phenylpiperidin-1-yl)ethyl]thiomorpholine
• 别名: 4-[2-(4-phenyl-1-piperidinyl)ethyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5959174
• LogD (pH = 7.4): 1.067399
• Log P: 2.841162
• 摩尔折射率: 90.1529 cm^3
• 极化性: 35.21269 Å^3
• 极化表面积: 6.48 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: 2.88
• LOG S: -2.25
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4