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

• ChemBase编号: 401246
• 分子式: C28H42N4O2S
• 平均质量: 498.72368
• 单一同位素质量: 498.3028476
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C28H42N4O2S/c1-21-17-23(10-11-26(21)33-2)18-31-14-12-24(13-15-31)27-29-30-28(32(27)19-25-9-6-16-34-25)35-20-22-7-4-3-5-8-22/h10-11,17,22,24-25H,3-9,12-16,18-20H2,1-2H3
• InChIKey: KVSJVQJOOGAYGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6456156
• LogD (pH = 7.4): 4.3906093
• Log P: 5.5494757
• 摩尔折射率: 146.6908 cm^3
• 极化性: 56.22979 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.83
• LOG S: -7.21
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8