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

• ChemBase编号: 733853
• 分子式: C26H30F2N4OS
• 平均质量: 484.6044064
• 单一同位素质量: 484.21083904
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc(c(cc2)F)F)CC1)Cc1ccccc1
• Canonical SMILES: Fc1cc(ccc1F)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H30F2N4OS/c27-23-9-8-20(15-24(23)28)16-31-12-10-21(11-13-31)25-29-30-26(34-18-22-7-4-14-33-22)32(25)17-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,21-22H,4,7,10-14,16-18H2
• InChIKey: LDAGUYJICRECJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9506333
• LogD (pH = 7.4): 4.5844064
• Log P: 4.9334116
• 摩尔折射率: 134.6408 cm^3
• 极化性: 50.54282 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: 3.52
• LOG S: -6.49
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8