1-[(3-fluorophenyl)methyl]-4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 586228
• 分子式: C26H31FN4O2S
• 平均质量: 482.6133432
• 单一同位素质量: 482.21517547
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc(F)ccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C26H31FN4O2S/c1-32-23-8-3-7-22(16-23)31-25(28-29-26(31)34-18-24-9-4-14-33-24)20-10-12-30(13-11-20)17-19-5-2-6-21(27)15-19/h2-3,5-8,15-16,20,24H,4,9-14,17-18H2,1H3
• InChIKey: YVUACMJOPQKLOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9594376
• LogD (pH = 7.4): 3.7332969
• Log P: 4.5665236
• 摩尔折射率: 146.3719 cm^3
• 极化性: 52.305088 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -6.24
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7