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

• ChemBase编号: 487303
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(=O)C(CNC2Cc3c(C2)cccc3)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O3/c1-23-10-9-20-8-4-7-18(22,17(20)21)13-19-16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,16,19,22H,4,7-13H2,1H3
• InChIKey: DTLUIMSLQNCGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0882988
• LogD (pH = 7.4): -0.6983952
• Log P: 0.99493843
• 摩尔折射率: 89.3278 cm^3
• 极化性: 34.861713 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.76
• LOG S: -2.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5