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

• ChemBase编号: 707126
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CCC(Cn2nnc(c2)COC)CC1
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N5O/c1-15-19(18-5-3-4-6-20(18)21-15)13-24-9-7-16(8-10-24)11-25-12-17(14-26-2)22-23-25/h3-6,12,16,21H,7-11,13-14H2,1-2H3
• InChIKey: ZBONGJYBSUBURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9156048
• LogD (pH = 7.4): 0.30865157
• Log P: 2.4876819
• 摩尔折射率: 115.4812 cm^3
• 极化性: 40.806118 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.61
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6