1-[2-(methylsulfanyl)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 837797
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H28N2OS/c1-22-13-11-19-7-9-20(10-8-19)15-16-6-12-21-18-5-3-2-4-17(18)14-16/h2-5,16H,6-15H2,1H3
• InChIKey: RASPBTPDAUDXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-[2-(methylsulfanyl)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-[2-(methylthio)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.014241738
• LogD (pH = 7.4): 1.6896329
• Log P: 3.0211298
• 摩尔折射率: 96.3359 cm^3
• 极化性: 37.702427 Å^3
• 极化表面积: 15.71 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: 3.02
• LOG S: -3.11
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5