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

• ChemBase编号: 443568
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H32N4O3S/c1-2-5-20(6-3-1)17-31-26(28-29-27(31)35-18-23-7-4-14-32-23)22-10-12-30(13-11-22)16-21-8-9-24-25(15-21)34-19-33-24/h1-3,5-6,8-9,15,22-23H,4,7,10-14,16-19H2
• InChIKey: GTLJUZLOPCPVOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7506336
• LogD (pH = 7.4): 3.5201042
• Log P: 4.271241
• 摩尔折射率: 139.9749 cm^3
• 极化性: 53.68394 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.04
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 8