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

• ChemBase编号: 679849
• 分子式: C26H33ClN4OS
• 平均质量: 485.08442
• 单一同位素质量: 484.20636038
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(CCC(c2oc(cc2)C)C)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCc2cccc(c2)Cl)nnc1C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C26H33ClN4OS/c1-4-13-31-25(28-29-26(31)33-18-21-6-5-7-23(27)17-21)22-11-15-30(16-12-22)14-10-19(2)24-9-8-20(3)32-24/h4-9,17,19,22H,1,10-16,18H2,2-3H3
• InChIKey: HIMWWNVWAQCADF-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-[3-(5-methylfuran-2-yl)butyl]piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-[3-(5-methyl-2-furyl)butyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7297468
• LogD (pH = 7.4): 4.3306055
• Log P: 5.922724
• 摩尔折射率: 141.289 cm^3
• 极化性: 53.351513 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.35
• LOG S: -8.48
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 10