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

• ChemBase编号: 631767
• 分子式: C20H26F2N4OS
• 平均质量: 408.5084464
• 单一同位素质量: 408.17953891
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(ccc(c2)F)F)CC1)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1)F
• InChI: InChI=1S/C20H26F2N4OS/c1-25-19(23-24-20(25)28-13-17-3-2-10-27-17)14-6-8-26(9-7-14)12-15-11-16(21)4-5-18(15)22/h4-5,11,14,17H,2-3,6-10,12-13H2,1H3
• InChIKey: SATQOWAKIJWUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-difluorophenyl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(2,5-difluorophenyl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2,5-difluorobenzyl)-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): 1.4044027
• LogD (pH = 7.4): 2.9523218
• Log P: 3.2089386
• 摩尔折射率: 110.0282 cm^3
• 极化性: 41.001022 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: 2.02
• LOG S: -5.17
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6