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

• ChemBase编号: 508675
• 分子式: C25H27ClN4O2S
• 平均质量: 483.02548
• 单一同位素质量: 482.1543248
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)OCO2)SCc1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN4O2S/c1-2-10-30-24(27-28-25(30)33-16-19-4-3-5-21(26)13-19)20-8-11-29(12-9-20)15-18-6-7-22-23(14-18)32-17-31-22/h2-7,13-14,20H,1,8-12,15-17H2
• InChIKey: ISJURHCNYJHWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.823439
• LogD (pH = 7.4): 4.5928926
• Log P: 5.343854
• 摩尔折射率: 135.5337 cm^3
• 极化性: 51.736916 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.29
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8