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

• ChemBase编号: 733269
• 分子式: C21H28N6S
• 平均质量: 396.55222
• 单一同位素质量: 396.20961593
• SMILES: n1n(cc(n1)CN1CCSCC1)C1CCN(Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: S1CCN(CC1)Cc1nnn(c1)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N6S/c1-2-4-21-20(3-1)17(13-22-21)14-25-7-5-19(6-8-25)27-16-18(23-24-27)15-26-9-11-28-12-10-26/h1-4,13,16,19,22H,5-12,14-15H2
• InChIKey: LOJIEDLCGHPIRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7167827
• LogD (pH = 7.4): 0.5605073
• Log P: 2.2542987
• 摩尔折射率: 127.8492 cm^3
• 极化性: 45.90623 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.61
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5