4-(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine

• ChemBase编号: 673324
• 分子式: C26H31FN4OS
• 平均质量: 466.6139432
• 单一同位素质量: 466.22026085
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)C1CCN(C/C(=C/C)/C)CC1)c1cc(OC)ccc1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)c1nnc(n1c1cccc(c1)OC)SCc1cccc(c1)F)\C
• InChI: InChI=1S/C26H31FN4OS/c1-4-19(2)17-30-13-11-21(12-14-30)25-28-29-26(33-18-20-7-5-8-22(27)15-20)31(25)23-9-6-10-24(16-23)32-3/h4-10,15-16,21H,11-14,17-18H2,1-3H3/b19-4+
• InChIKey: ISDNMSYJYYJQFL-RMOCHZDMSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• IUPAC传统名: 4-(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• 别名: 4-[5-[(3-fluorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methyl-2-buten-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.639118
• LogD (pH = 7.4): 4.3442817
• Log P: 5.665088
• 摩尔折射率: 147.0814 cm^3
• 极化性: 52.102707 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -7.35
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7