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

• ChemBase编号: 492146
• 分子式: C17H23ClN4OS
• 平均质量: 366.90872
• 单一同位素质量: 366.12811006
• SMILES: n1(c(nnc1SCCOc1ccc(Cl)cc1)CC1CCNCC1)C
• Canonical SMILES: Clc1ccc(cc1)OCCSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C17H23ClN4OS/c1-22-16(12-13-6-8-19-9-7-13)20-21-17(22)24-11-10-23-15-4-2-14(18)3-5-15/h2-5,13,19H,6-12H2,1H3
• InChIKey: UTHBDKGGGUTCMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39777103
• LogD (pH = 7.4): 0.05955548
• Log P: 2.8341203
• 摩尔折射率: 101.3655 cm^3
• 极化性: 38.685295 Å^3

Provided by Chembridge

• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.19