2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)acetamide

• ChemBase编号: 385680
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC(=O)N)CC2OCCC2)CC1
• Canonical SMILES: NC(=O)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c23-22(26)16-24(15-21-6-3-11-27-21)14-17-7-9-25(10-8-17)20-12-18-4-1-2-5-19(18)13-20/h1-2,4-5,17,20-21H,3,6-16H2,(H2,23,26)
• InChIKey: DYLLMFZDKCHEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)acetamide
• IUPAC传统名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)acetamide
• 别名: N~2~-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N~2~-(tetrahydrofuran-2-ylmethyl)glycinamide

理论计算性质

JChem

• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.18747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7500606
• LogD (pH = 7.4): -0.98377985
• Log P: 1.879996
• 摩尔折射率: 108.7661 cm^3
• 极化性: 42.406414 Å^3

Provided by Chembridge

• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.67