4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine

• ChemBase编号: 626058
• 分子式: C18H23ClN4S
• 平均质量: 362.92002
• 单一同位素质量: 362.13319544
• SMILES: n1n(cc(n1)c1cc(Cl)ccc1)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H23ClN4S/c19-15-3-1-2-14(12-15)18-13-23(21-20-18)17-4-8-22(9-5-17)16-6-10-24-11-7-16/h1-3,12-13,16-17H,4-11H2
• InChIKey: AAXJWWRLFFXUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine
• IUPAC传统名: 4-[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine
• 别名: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08797696
• LogD (pH = 7.4): 1.0840831
• Log P: 3.5368168
• 摩尔折射率: 112.7916 cm^3
• 极化性: 40.544907 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.23
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4