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

• ChemBase编号: 363867
• 分子式: C27H40N4O2S
• 平均质量: 484.6971
• 单一同位素质量: 484.28719754
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2c(OC)cccc2)CC1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C27H40N4O2S/c1-32-25-12-6-5-10-23(25)18-30-15-13-22(14-16-30)26-28-29-27(31(26)19-24-11-7-17-33-24)34-20-21-8-3-2-4-9-21/h5-6,10,12,21-22,24H,2-4,7-9,11,13-20H2,1H3
• InChIKey: XNTUQQLBTDLLKL-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-[(2-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl}-1-[(2-methoxyphenyl)methyl]piperidine
• 别名: 4-[5-[(cyclohexylmethyl)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): 2.3410716
• LogD (pH = 7.4): 4.1141195
• Log P: 5.036054
• 摩尔折射率: 141.6496 cm^3
• 极化性: 54.464314 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: 4.33
• LOG S: -6.6
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8