1-methyl-4-(1-{1-[2-(phenylsulfanyl)ethyl]piperidin-4-yl}ethyl)piperazine

• ChemBase编号: 483992
• 分子式: C20H33N3S
• 平均质量: 347.56112
• 单一同位素质量: 347.23951907
• SMILES: N1(C(C2CCN(CC2)CCSc2ccccc2)C)CCN(CC1)C
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)CCSc1ccccc1
• InChI: InChI=1S/C20H33N3S/c1-18(23-14-12-21(2)13-15-23)19-8-10-22(11-9-19)16-17-24-20-6-4-3-5-7-20/h3-7,18-19H,8-17H2,1-2H3
• InChIKey: GDMLFHIDVCTZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[2-(phenylsulfanyl)ethyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[2-(phenylsulfanyl)ethyl]piperidin-4-yl}ethyl)piperazine
• 别名: 1-methyl-4-(1-{1-[2-(phenylthio)ethyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.233198
• LogD (pH = 7.4): -0.31570128
• Log P: 3.1115236
• 摩尔折射率: 107.7772 cm^3
• 极化性: 42.333607 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.37
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6