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

• ChemBase编号: 564551
• 分子式: C27H33ClN4O2S
• 平均质量: 513.09452
• 单一同位素质量: 512.201275
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1OC)C)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C27H33ClN4O2S/c1-5-13-32-26(29-30-27(32)35-18-20-7-6-8-23(28)16-20)21-11-14-31(15-12-21)17-22-9-10-24(33-3)19(2)25(22)34-4/h5-10,16,21H,1,11-15,17-18H2,2-4H3
• InChIKey: JFTAAARHTSCRPZ-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-[(2,4-dimethoxy-3-methylphenyl)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-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2,4-dimethoxy-3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.367898
• LogD (pH = 7.4): 5.139489
• Log P: 5.9186997
• 摩尔折射率: 147.7344 cm^3
• 极化性: 56.072826 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 5.08
• LOG S: -7.5
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8