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

• ChemBase编号: 657737
• 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(Cc2cc(c(c(c2)OC)OC)OC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cc(OC)c(c(c1)OC)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C27H33ClN4O3S/c1-5-11-32-26(29-30-27(32)36-18-19-7-6-8-22(28)14-19)21-9-12-31(13-10-21)17-20-15-23(33-2)25(35-4)24(16-20)34-3/h5-8,14-16,21H,1,9-13,17-18H2,2-4H3
• InChIKey: SURVRQKYWPWYHG-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-[(3,4,5-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-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3,4,5-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9096556
• LogD (pH = 7.4): 4.653732
• Log P: 5.2476068
• 摩尔折射率: 149.1564 cm^3
• 极化性: 56.83179 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: -6.92
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 8