N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-hydroxy-N-(2-methoxyethyl)acetamide

• ChemBase编号: 618051
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CO)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CO)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H30N2O3/c1-25-10-9-22(20(24)15-23)14-16-5-4-8-21(13-16)19-11-17-6-2-3-7-18(17)12-19/h2-3,6-7,16,19,23H,4-5,8-15H2,1H3
• InChIKey: OCRUYJDOOMCUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-hydroxy-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-hydroxy-N-(2-methoxyethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-hydroxy-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.632122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1858752
• LogD (pH = 7.4): -0.8868068
• Log P: 1.1945938
• 摩尔折射率: 99.5227 cm^3
• 极化性: 38.54234 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7