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

• ChemBase编号: 558541
• 分子式: C18H26ClN3OS
• 平均质量: 367.93654
• 单一同位素质量: 367.14851115
• SMILES: N1(C(=O)CSC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H26ClN3OS/c1-24-14-18(23)22-7-3-6-17(13-22)21-10-8-20(9-11-21)16-5-2-4-15(19)12-16/h2,4-5,12,17H,3,6-11,13-14H2,1H3
• InChIKey: ITPJIVDLWIOCDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0280561
• LogD (pH = 7.4): 2.5889237
• Log P: 2.857132
• 摩尔折射率: 103.3232 cm^3
• 极化性: 39.77247 Å^3
• 极化表面积: 26.79 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: 2.87
• LOG S: -3.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3