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

• ChemBase编号: 716544
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(Cn2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H27N5O/c1-23-13-17(19-4-2-3-5-20(19)23)14-24-9-6-16(7-10-24)12-25-15-18(8-11-26)21-22-25/h2-5,13,15-16,26H,6-12,14H2,1H3
• InChIKey: FZUFNOJKIUMYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2629384
• LogD (pH = 7.4): 0.069033705
• Log P: 2.1056828
• 摩尔折射率: 115.1764 cm^3
• 极化性: 40.655807 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: 1.35
• LOG S: -1.92
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6