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

• ChemBase编号: 851463
• 分子式: C27H33ClN4O3S
• 平均质量: 529.09392
• 单一同位素质量: 528.19618962
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1OC)OC)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C27H33ClN4O3S/c1-5-13-32-26(29-30-27(32)36-18-19-7-6-8-22(28)16-19)20-11-14-31(15-12-20)17-21-9-10-23(33-2)25(35-4)24(21)34-3/h5-10,16,20H,1,11-15,17-18H2,2-4H3
• InChIKey: VRFJAYQMYQLMNL-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-[(2,3,4-trimethoxyphenyl)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-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2,3,4-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0362422
• LogD (pH = 7.4): 4.7502775
• Log P: 5.2476068
• 摩尔折射率: 149.1564 cm^3
• 极化性: 56.831997 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.91
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 8