N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 602056
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(C(=O)N2CC(CNC(=O)c3[nH]c4c(c3)cccc4)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H21N5O2S/c1-12-17(27-23-22-12)19(26)24-8-4-5-13(11-24)10-20-18(25)16-9-14-6-2-3-7-15(14)21-16/h2-3,6-7,9,13,21H,4-5,8,10-11H2,1H3,(H,20,25)
• InChIKey: HDONZNBUZVTSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5289046
• LogD (pH = 7.4): 1.5289007
• Log P: 1.5289049
• 摩尔折射率: 104.7827 cm^3
• 极化性: 39.84215 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4