N-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 429563
• 分子式: C20H22N4O2S2
• 平均质量: 414.54428
• 单一同位素质量: 414.11841796
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O2S2/c1-27-20-23-17(12-28-20)19(26)24-8-4-5-13(11-24)10-21-18(25)16-9-14-6-2-3-7-15(14)22-16/h2-3,6-7,9,12-13,22H,4-5,8,10-11H2,1H3,(H,21,25)
• InChIKey: DIQQZNRISDNQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-[(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0334678
• LogD (pH = 7.4): 3.033464
• Log P: 3.033468
• 摩尔折射率: 113.1777 cm^3
• 极化性: 43.829063 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -6.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4