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

• ChemBase编号: 342949
• 分子式: C27H39N5OS
• 平均质量: 481.69646
• 单一同位素质量: 481.28753189
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(CC2CC=CCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C27H39N5OS/c1-33-25-11-7-10-24(20-25)32-26(28-29-27(32)34-19-18-30-14-5-6-15-30)23-12-16-31(17-13-23)21-22-8-3-2-4-9-22/h2-3,7,10-11,20,22-23H,4-6,8-9,12-19,21H2,1H3
• InChIKey: YYVZREUWSISFMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9165812
• LogD (pH = 7.4): 0.8601476
• Log P: 4.4575634
• 摩尔折射率: 155.7099 cm^3
• 极化性: 55.838257 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: 4.25
• LOG S: -5.52
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8