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

• ChemBase编号: 567827
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N(C(=O)C(=O)NC)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CNC(=O)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N3O3/c1-24-22(27)23(28)26(16-21-7-4-12-29-21)15-17-8-10-25(11-9-17)20-13-18-5-2-3-6-19(18)14-20/h2-3,5-6,17,20-21H,4,7-16H2,1H3,(H,24,27)
• InChIKey: DPTKITVAVPJTJP-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-methyl-N'-(oxolan-2-ylmethyl)ethanediamide
• IUPAC传统名: N'-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-methyl-N'-(oxolan-2-ylmethyl)ethanediamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N'-methyl-N-(tetrahydrofuran-2-ylmethyl)ethanediamide

理论计算性质

JChem

• 极化性: 43.93029 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.950629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5789981
• LogD (pH = 7.4): -0.31291187
• Log P: 1.8121772
• 摩尔折射率: 113.6443 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.66