ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[3-(methylsulfanyl)propyl]amine

• ChemBase编号: 631586
• 分子式: C20H33FN2S
• 平均质量: 352.5528232
• 单一同位素质量: 352.23484829
• SMILES: N1(CC(CN(CCCSC)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CSCCCN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C20H33FN2S/c1-3-22(12-6-14-24-2)16-19-8-5-11-23(17-19)13-10-18-7-4-9-20(21)15-18/h4,7,9,15,19H,3,5-6,8,10-14,16-17H2,1-2H3
• InChIKey: PXEJZEOULCMKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[3-(methylsulfanyl)propyl]amine
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-(methylthio)-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1149445
• LogD (pH = 7.4): 1.0402952
• Log P: 4.2400136
• 摩尔折射率: 106.3283 cm^3
• 极化性: 41.077908 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.71
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8