1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 531705
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)CSC)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C19H29N3O2S/c1-24-18-8-4-3-7-17(18)21-12-10-20(11-13-21)16-6-5-9-22(14-16)19(23)15-25-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3
• InChIKey: MUUPDHOGBNIRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 1-(2-methoxyphenyl)-4-{1-[(methylthio)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43158522
• LogD (pH = 7.4): 1.8978487
• Log P: 2.095416
• 摩尔折射率: 104.9816 cm^3
• 极化性: 40.425747 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3