[1-({1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 355189
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H27N5O/c1-14-15(2)21-20-17(4-3-5-19(14)20)11-24-8-6-16(7-9-24)10-25-12-18(13-26)22-23-25/h3-5,12,16,21,26H,6-11,13H2,1-2H3
• InChIKey: GUQNUOGVYAVGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9832344
• LogD (pH = 7.4): 0.4134205
• Log P: 2.357977
• 摩尔折射率: 115.7712 cm^3
• 极化性: 40.65257 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 1.83
• LOG S: -2.34
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5