ethyl 2-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 476110
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)cn(c2c1cccc2)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H24N2O3/c1-3-24-18(22)12-14-8-6-7-11-21(14)19(23)16-13-20(2)17-10-5-4-9-15(16)17/h4-5,9-10,13-14H,3,6-8,11-12H2,1-2H3
• InChIKey: PHTJPAYLKWOCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(1-methylindole-3-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(1-methyl-1H-indol-3-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7215075
• LogD (pH = 7.4): 2.7215075
• Log P: 2.7215075
• 摩尔折射率: 93.0269 cm^3
• 极化性: 36.739132 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.43
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5