4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-propylpiperidine

• ChemBase编号: 365888
• 分子式: C20H27ClN4S
• 平均质量: 390.97318
• 单一同位素质量: 390.16449556
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(CC1)CCC)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)CCC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN4S/c1-3-10-24-12-8-17(9-13-24)19-22-23-20(25(19)11-4-2)26-15-16-6-5-7-18(21)14-16/h4-7,14,17H,2-3,8-13,15H2,1H3
• InChIKey: JITLYRDWMZQLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-propylpiperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-propylpiperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.65998
• LogD (pH = 7.4): 3.2395332
• Log P: 4.875478
• 摩尔折射率: 114.4268 cm^3
• 极化性: 43.36312 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.11
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6