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

• ChemBase编号: 632496
• 分子式: C26H31ClN4OS
• 平均质量: 483.06854
• 单一同位素质量: 482.19071031
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)C)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H31ClN4OS/c1-4-12-31-25(28-29-26(31)33-18-21-6-5-7-23(27)16-21)22-10-13-30(14-11-22)17-20-8-9-24(32-3)19(2)15-20/h4-9,15-16,22H,1,10-14,17-18H2,2-3H3
• InChIKey: ZGUAYIUJPDQCAA-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-[(4-methoxy-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-[(4-methoxy-3-methylphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(4-methoxy-3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.174043
• LogD (pH = 7.4): 4.919395
• Log P: 6.0763707
• 摩尔折射率: 141.2712 cm^3
• 极化性: 53.55596 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -7.55
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8