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

• ChemBase编号: 609741
• 分子式: C24H33FN4OS
• 平均质量: 444.6084232
• 单一同位素质量: 444.23591092
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(C/C(=C/C)/C)CC1)CC1OCCC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCc1ccc(cc1)F)\C
• InChI: InChI=1S/C24H33FN4OS/c1-3-18(2)15-28-12-10-20(11-13-28)23-26-27-24(29(23)16-22-5-4-14-30-22)31-17-19-6-8-21(25)9-7-19/h3,6-9,20,22H,4-5,10-17H2,1-2H3/b18-3+
• InChIKey: BNAIMRIFOVURAN-JFQJCAQQSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• IUPAC传统名: 4-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• 别名: 4-[5-[(4-fluorobenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-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): 1.6229657
• LogD (pH = 7.4): 3.3522587
• Log P: 4.58339
• 摩尔折射率: 128.776 cm^3
• 极化性: 48.40398 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -6.51
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8