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

• ChemBase编号: 614185
• 分子式: C21H29ClN4S
• 平均质量: 404.99976
• 单一同位素质量: 404.18014563
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(CC1)CC(C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)CC(C)C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C21H29ClN4S/c1-4-10-26-20(18-8-11-25(12-9-18)14-16(2)3)23-24-21(26)27-15-17-6-5-7-19(22)13-17/h4-7,13,16,18H,1,8-12,14-15H2,2-3H3
• InChIKey: PFTHHIHVXQPICW-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-(2-methylpropyl)piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-(2-methylpropyl)piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9016688
• LogD (pH = 7.4): 3.3037174
• Log P: 5.240451
• 摩尔折射率: 118.8984 cm^3
• 极化性: 45.20576 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.45
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7