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

• ChemBase编号: 369999
• 分子式: C23H27ClN4OS
• 平均质量: 443.00468
• 单一同位素质量: 442.15941018
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2oc(cc2)C)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCc2cccc(c2)Cl)nnc1C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H27ClN4OS/c1-3-11-28-22(25-26-23(28)30-16-18-5-4-6-20(24)14-18)19-9-12-27(13-10-19)15-21-8-7-17(2)29-21/h3-8,14,19H,1,9-13,15-16H2,2H3
• InChIKey: YXBNIFHOMRBKLN-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-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-[(5-methyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2463279
• LogD (pH = 7.4): 4.0171013
• Log P: 4.9804287
• 摩尔折射率: 127.3074 cm^3
• 极化性: 47.90182 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -7.14
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8