2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 685165
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(noc1C1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-14(2)20-22-21(26-23-20)16-9-11-24(12-10-16)19(25)13-17-8-7-15-5-3-4-6-18(15)17/h3-6,14,16-17H,7-13H2,1-2H3
• InChIKey: FBZUEFGSAZRZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.000193
• LogD (pH = 7.4): 4.000193
• Log P: 4.000193
• 摩尔折射率: 102.0486 cm^3
• 极化性: 38.563583 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4