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

• ChemBase编号: 368567
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: N1(C(=O)CCC2CCN(C3Cc4c(C3)cccc4)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O/c31-27(30-18-16-29(17-19-30)25-8-2-1-3-9-25)11-10-22-12-14-28(15-13-22)26-20-23-6-4-5-7-24(23)21-26/h1-9,22,26H,10-21H2
• InChIKey: GMJUFWBMYKCTKY-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-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92595804
• LogD (pH = 7.4): 1.8534315
• Log P: 4.3878894
• 摩尔折射率: 128.0577 cm^3
• 极化性: 49.108902 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.25
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5