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

• ChemBase编号: 411883
• 分子式: C25H39N5O3S
• 平均质量: 489.67386
• 单一同位素质量: 489.27736113
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C25H39N5O3S/c1-28-24(26-27-25(28)34-17-16-29-12-6-5-7-13-29)19-10-14-30(15-11-19)18-20-8-9-21(31-2)23(33-4)22(20)32-3/h8-9,19H,5-7,10-18H2,1-4H3
• InChIKey: GIMXNLCNBCCMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• 别名: 4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.085031
• LogD (pH = 7.4): 1.3961622
• Log P: 2.9009426
• 摩尔折射率: 140.8914 cm^3
• 极化性: 53.702694 Å^3
• 极化表面积: 64.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.19
• 极化表面积: 64.88 Å^2
• 可自由旋转的化学键: 7