4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine

• ChemBase编号: 863186
• 分子式: C28H37N5OS
• 平均质量: 491.69128
• 单一同位素质量: 491.27188183
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(Cc2c(C)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H37N5OS/c1-22-8-3-4-9-24(22)21-32-16-12-23(13-17-32)27-29-30-28(35-19-18-31-14-5-6-15-31)33(27)25-10-7-11-26(20-25)34-2/h3-4,7-11,20,23H,5-6,12-19,21H2,1-2H3
• InChIKey: IBKOZHZQWZUQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• 别名: 4-(4-(3-methoxyphenyl)-5-{[2-(1-pyrrolidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)-1-(2-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2408555
• LogD (pH = 7.4): 2.0355635
• Log P: 4.943096
• 摩尔折射率: 158.5021 cm^3
• 极化性: 57.124462 Å^3
• 极化表面积: 46.42 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: 4.49
• LOG S: -5.42
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8