4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidine

• ChemBase编号: 638534
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)C2Cc3c(CC2)cccc3)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4OS/c1-24-19(22-23-21(24)27-2)13-15-9-11-25(12-10-15)20(26)18-8-7-16-5-3-4-6-17(16)14-18/h3-6,15,18H,7-14H2,1-2H3
• InChIKey: YCWPJOJLISQBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3268952
• LogD (pH = 7.4): 3.3272395
• Log P: 3.327244
• 摩尔折射率: 112.5076 cm^3
• 极化性: 42.455624 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4