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

• ChemBase编号: 663269
• 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(Cc2cc(c(cc2)OC)OCC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)OCC)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C27H33ClN4O2S/c1-4-13-32-26(29-30-27(32)35-19-21-7-6-8-23(28)16-21)22-11-14-31(15-12-22)18-20-9-10-24(33-3)25(17-20)34-5-2/h4,6-10,16-17,22H,1,5,11-15,18-19H2,2-3H3
• InChIKey: HSAHFRRLTZCQLM-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-ethoxy-4-methoxyphenyl)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-ethoxy-4-methoxyphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-ethoxy-4-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.205835
• LogD (pH = 7.4): 4.9777436
• Log P: 5.762086
• 摩尔折射率: 147.4418 cm^3
• 极化性: 56.14921 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 4.76
• LOG S: -7.36
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8