1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase编号: 626181
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C17H22N4OS/c1-12-2-3-15-13(8-12)9-16(23-15)17(22)20-6-4-14(5-7-20)21-10-18-19-11-21/h9-12,14H,2-8H2,1H3
• InChIKey: PLHFXQPIKPDUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC传统名: 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4-(1,2,4-triazol-4-yl)piperidine
• 别名: 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0102074
• LogD (pH = 7.4): 2.0104659
• Log P: 2.0104692
• 摩尔折射率: 93.3773 cm^3
• 极化性: 34.182262 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2