5-methyl-3-({4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 349028
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1n(cc(n1)CN1CCOCC1)C1CCN(Cc2c3c([nH]c2)ccc(c3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCC(CC1)n1nnc(c1)CN1CCOCC1)c[nH]2
• InChI: InChI=1S/C22H30N6O/c1-17-2-3-22-21(12-17)18(13-23-22)14-26-6-4-20(5-7-26)28-16-19(24-25-28)15-27-8-10-29-11-9-27/h2-3,12-13,16,20,23H,4-11,14-15H2,1H3
• InChIKey: IRXUQUSSQGYTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-({4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-methyl-3-({4-[4-(morpholin-4-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1H-indole
• 别名: 5-methyl-3-({4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.234772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1322091
• LogD (pH = 7.4): 0.549189
• Log P: 2.1880608
• 摩尔折射率: 126.6048 cm^3
• 极化性: 45.28711 Å^3
• 极化表面积: 62.21 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.39
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5