3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase编号: 399618
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C20H27N5O2S/c1-15-4-3-5-17(12-15)22-18(26)7-6-16-8-10-25(11-9-16)19(27)13-28-20-23-21-14-24(20)2/h3-5,12,14,16H,6-11,13H2,1-2H3,(H,22,26)
• InChIKey: BDTATFVBIYUVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-(1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• 别名: N-(3-methylphenyl)-3-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8914064
• LogD (pH = 7.4): 1.8915287
• Log P: 1.8915304
• 摩尔折射率: 115.0822 cm^3
• 极化性: 42.56404 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -5.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7