N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine-2-carboxamide

• ChemBase编号: 565592
• 分子式: C21H32N6O2S
• 平均质量: 432.58278
• 单一同位素质量: 432.23074529
• SMILES: n1(c(nnc1CNC(=O)C1N(C)CCCC1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCCCN2C)nnc1SCCN(C)C
• InChI: InChI=1S/C21H32N6O2S/c1-25(2)12-13-30-21-24-23-19(27(21)16-8-7-9-17(14-16)29-4)15-22-20(28)18-10-5-6-11-26(18)3/h7-9,14,18H,5-6,10-13,15H2,1-4H3,(H,22,28)
• InChIKey: IPGRBFXRHZGBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine-2-carboxamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.040474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0924263
• LogD (pH = 7.4): 0.29488167
• Log P: 1.661316
• 摩尔折射率: 133.7008 cm^3
• 极化性: 47.75351 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.37
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7