N-[2-(methylsulfanyl)ethyl]-1-(3-phenylphenyl)piperidin-4-amine

• ChemBase编号: 768406
• 分子式: C20H26N2S
• 平均质量: 326.49884
• 单一同位素质量: 326.18166984
• SMILES: N1(c2cc(c3ccccc3)ccc2)CCC(CC1)NCCSC
• Canonical SMILES: CSCCNC1CCN(CC1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H26N2S/c1-23-15-12-21-19-10-13-22(14-11-19)20-9-5-8-18(16-20)17-6-3-2-4-7-17/h2-9,16,19,21H,10-15H2,1H3
• InChIKey: HTCOGQBYNKFARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-1-(3-phenylphenyl)piperidin-4-amine
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-1-(3-phenylphenyl)piperidin-4-amine
• 别名: 1-(3-biphenylyl)-N-[2-(methylthio)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9241984
• LogD (pH = 7.4): 1.6510895
• Log P: 4.1646423
• 摩尔折射率: 102.9051 cm^3
• 极化性: 41.1446 Å^3
• 极化表面积: 15.27 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: 1
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.38
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 6