N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 542444
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CN2CCC(CC2)O)CCC1
• Canonical SMILES: OC1CCN(CC1)CC(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O2/c25-20-7-10-23(11-8-20)15-21(26)22-18-6-3-9-24(14-18)19-12-16-4-1-2-5-17(16)13-19/h1-2,4-5,18-20,25H,3,6-15H2,(H,22,26)
• InChIKey: BUFCWRFNQRJKDC-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]-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.051617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3948274
• LogD (pH = 7.4): -0.45785427
• Log P: 0.9999448
• 摩尔折射率: 104.0936 cm^3
• 极化性: 40.49039 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.28
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4