1-[(2,3-dimethoxyphenyl)methyl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 585368
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2c(c(OC)ccc2)OC)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H28N4O2S/c1-5-12-27-20-22-21-19(23(20)2)16-9-7-11-24(14-16)13-15-8-6-10-17(25-3)18(15)26-4/h5-6,8,10,16H,1,7,9,11-14H2,2-4H3
• InChIKey: JDLMQALNAFVHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2,3-dimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8337393
• LogD (pH = 7.4): 2.588617
• Log P: 3.2326677
• 摩尔折射率: 113.1218 cm^3
• 极化性: 42.773945 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.12
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6