3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 817096
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CCC2CCN(C3Cc4c(C3)cccc4)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H35N3O/c1-2-24-13-15-26(16-14-24)23(27)8-7-19-9-11-25(12-10-19)22-17-20-5-3-4-6-21(20)18-22/h3-6,19,22H,2,7-18H2,1H3
• InChIKey: RBFSQIVHOIVCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4322045
• LogD (pH = 7.4): 0.051710203
• Log P: 2.8535771
• 摩尔折射率: 112.3078 cm^3
• 极化性: 43.572613 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.47
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4