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

• ChemBase编号: 469925
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)COc2ccccc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)COc1ccccc1
• InChI: InChI=1S/C28H36N2O3/c31-28(21-33-26-9-2-1-3-10-26)30(20-27-11-6-16-32-27)19-22-12-14-29(15-13-22)25-17-23-7-4-5-8-24(23)18-25/h1-5,7-10,22,25,27H,6,11-21H2
• InChIKey: DIAMRVBMXCTPDL-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)-2-phenoxyacetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-phenoxy-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.560215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5615775
• LogD (pH = 7.4): 1.827663
• Log P: 3.952753
• 摩尔折射率: 131.0926 cm^3
• 极化性: 51.155487 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: 4.61
• LOG S: -4.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8