1-(1-benzothiophen-2-ylmethyl)-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 554133
• 分子式: C22H28N4OS2
• 平均质量: 428.61392
• 单一同位素质量: 428.17045354
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2sc3c(c2)cccc3)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H28N4OS2/c1-25-21(23-24-22(25)28-15-18-6-4-12-27-18)16-8-10-26(11-9-16)14-19-13-17-5-2-3-7-20(17)29-19/h2-3,5,7,13,16,18H,4,6,8-12,14-15H2,1H3
• InChIKey: RNRSQGDGGMGKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophen-2-ylmethyl)-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(1-benzothiophen-2-ylmethyl)-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(1-benzothien-2-ylmethyl)-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72173244
• LogD (pH = 7.4): 2.3064973
• Log P: 3.9319987
• 摩尔折射率: 122.7196 cm^3
• 极化性: 47.792286 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.93
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6