4-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazine-1-sulfonamide

• ChemBase编号: 783079
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: S(=O)(=O)(N1CCN(Cc2c3sc4c(c3ccc2)cccc4)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C17H19N3O2S2/c18-24(21,22)20-10-8-19(9-11-20)12-13-4-3-6-15-14-5-1-2-7-16(14)23-17(13)15/h1-7H,8-12H2,(H2,18,21,22)
• InChIKey: RVXYVXWYQMUZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazine-1-sulfonamide
• 别名: 4-(dibenzo[b,d]thien-4-ylmethyl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38040018
• LogD (pH = 7.4): 1.8181119
• Log P: 1.9992485
• 摩尔折射率: 96.8721 cm^3
• 极化性: 40.85902 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.52
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2