N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide

• ChemBase编号: 265958
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: C(=O)(C1NC2C(C1)CCCC2)N(C1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)C1CC2C(N1)CCCC2)C
• InChI: InChI=1S/C17H31N3O/c1-3-20-10-8-14(9-11-20)19(2)17(21)16-12-13-6-4-5-7-15(13)18-16/h13-16,18H,3-12H2,1-2H3
• InChIKey: HHSHRDJOGQTWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide
• IUPAC传统名: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide
• 别名: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide

登记号

• MDL号: MFCD13732431
• PubChem SID: 164321868
• PubChem CID: 43579270

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.112857
• LogD (pH = 7.4): -2.8663373
• Log P: 1.2117952
• 摩尔折射率: 86.0928 cm^3
• 极化性: 34.11747 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.857

产品相关信息

• 纯度: 95%