2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 242305
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1CCC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(CC1)CC(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H23N3O/c1-19(2)13-7-9-20(10-8-13)12-17(21)15-11-18-16-6-4-3-5-14(15)16/h3-6,11,13,18H,7-10,12H2,1-2H3
• InChIKey: WOHHBOYLGHEFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
• 别名: 2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-indol-3-yl)ethan-1-one

登记号

• MDL号: MFCD13802904
• PubChem SID: 164298215
• PubChem CID: 43797319

理论计算性质

• Acid pKa: 13.193052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9923958
• LogD (pH = 7.4): -0.43236205
• Log P: 1.5479599
• 摩尔折射率: 86.4274 cm^3
• 极化性: 34.541122 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.769

产品相关信息

• 纯度: 95%