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

• ChemBase编号: 822437
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)COCC)CC2OCCC2)CC1
• Canonical SMILES: CCOCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H36N2O3/c1-2-28-18-24(27)26(17-23-8-5-13-29-23)16-19-9-11-25(12-10-19)22-14-20-6-3-4-7-21(20)15-22/h3-4,6-7,19,22-23H,2,5,8-18H2,1H3
• InChIKey: CJZHNKYNWHWTFT-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}-2-ethoxy-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-ethoxy-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-ethoxy-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.797775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77263963
• LogD (pH = 7.4): 0.49344572
• Log P: 2.618536
• 摩尔折射率: 116.3325 cm^3
• 极化性: 45.252747 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.49
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8