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

• ChemBase编号: 595543
• 分子式: C27H33FN4O2S
• 平均质量: 496.6399232
• 单一同位素质量: 496.23082554
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2c(OC)cccc2)CC1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCc1ccc(cc1)F
• InChI: InChI=1S/C27H33FN4O2S/c1-33-25-7-3-2-5-22(25)17-31-14-12-21(13-15-31)26-29-30-27(32(26)18-24-6-4-16-34-24)35-19-20-8-10-23(28)11-9-20/h2-3,5,7-11,21,24H,4,6,12-19H2,1H3
• InChIKey: REQFJVOBMCHQPH-UHFFFAOYSA-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-[(2-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)-1-[(2-methoxyphenyl)methyl]piperidine
• 别名: 4-[5-[(4-fluorobenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0949526
• LogD (pH = 7.4): 3.8680372
• Log P: 4.7889457
• 摩尔折射率: 140.7336 cm^3
• 极化性: 53.391674 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -6.6
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8