2-[1-({1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 455269
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(Cn2nnc(c2)CCO)CCC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N5O/c1-23-19(11-17-6-2-3-7-20(17)23)15-24-9-4-5-16(12-24)13-25-14-18(8-10-26)21-22-25/h2-3,6-7,11,14,16,26H,4-5,8-10,12-13,15H2,1H3
• InChIKey: BEDBUWOWDWIWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({1-[(1-methylindol-2-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-[1-({1-[(1-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0981743
• LogD (pH = 7.4): 0.5255726
• Log P: 2.0672407
• 摩尔折射率: 114.9551 cm^3
• 极化性: 40.655994 Å^3
• 极化表面积: 59.11 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: 1.76
• LOG S: -2.27
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6