ethyl 2-{N-methyl-1-[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}acetate

• ChemBase编号: 612155
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)N(CC(=O)OCC)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CCOC(=O)CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C20H28N2O3/c1-3-25-18(23)15-21(2)19(24)20(22-11-7-4-8-12-22)13-16-9-5-6-10-17(16)14-20/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3
• InChIKey: NYQPWUVCFLHWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{N-methyl-1-[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}acetate
• IUPAC传统名: ethyl 2-{N-methyl-1-[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]formamido}acetate
• 别名: ethyl N-methyl-N-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}glycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16445068
• LogD (pH = 7.4): 1.6096654
• Log P: 2.4805508
• 摩尔折射率: 97.8198 cm^3
• 极化性: 38.148235 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.7
• LOG S: -2.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4