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

• ChemBase编号: 755143
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N(C(=O)C(=O)N)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: NC(=O)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O3/c23-21(26)22(27)25(15-20-6-3-11-28-20)14-16-7-9-24(10-8-16)19-12-17-4-1-2-5-18(17)13-19/h1-2,4-5,16,19-20H,3,6-15H2,(H2,23,26)
• InChIKey: GWKNAPYUFTYJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8026702
• LogD (pH = 7.4): -0.53657085
• Log P: 1.5885011
• 摩尔折射率: 108.7476 cm^3
• 极化性: 42.09049 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 1.48
• LOG S: -3.27
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6