2-{3-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-2-methyl-1H-indol-1-yl}acetamide

• ChemBase编号: 706919
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(c(c2c1cccc2)CNCCN1C(CO)CCCC1)C)CC(=O)N
• Canonical SMILES: OCC1CCCCN1CCNCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C20H30N4O2/c1-15-18(12-22-9-11-23-10-5-4-6-16(23)14-25)17-7-2-3-8-19(17)24(15)13-20(21)26/h2-3,7-8,16,22,25H,4-6,9-14H2,1H3,(H2,21,26)
• InChIKey: SOYYDNSQZODJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-2-methyl-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{3-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-2-methylindol-1-yl}acetamide
• 别名: 2-{3-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-2-methyl-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.087111
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4161701
• LogD (pH = 7.4): -1.2938217
• Log P: 0.9633104
• 摩尔折射率: 104.4693 cm^3
• 极化性: 41.71097 Å^3
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 8