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

• ChemBase编号: 605750
• 分子式: C20H23NO2S2
• 平均质量: 373.53212
• 单一同位素质量: 373.11702098
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C20H23NO2S2/c1-25(22,23)14-15-6-5-11-21(12-15)13-16-7-4-9-18-17-8-2-3-10-19(17)24-20(16)18/h2-4,7-10,15H,5-6,11-14H2,1H3
• InChIKey: SMCVBXMQGXQYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6089276
• LogD (pH = 7.4): 2.373101
• Log P: 3.0762618
• 摩尔折射率: 104.8073 cm^3
• 极化性: 43.7524 Å^3
• 极化表面积: 37.38 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.85
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4