2-(2,3-dihydro-1H-inden-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 461156
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C23H32N4O/c1-25(2)15-16-27-14-11-24-23(27)19-9-12-26(13-10-19)22(28)17-20-8-7-18-5-3-4-6-21(18)20/h3-6,11,14,19-20H,7-10,12-13,15-17H2,1-2H3
• InChIKey: XRPNLIHNPRFEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: (2-{2-[1-(2,3-dihydro-1H-inden-1-ylacetyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9468318
• LogD (pH = 7.4): 1.0181026
• Log P: 2.5493042
• 摩尔折射率: 113.4773 cm^3
• 极化性: 43.640896 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6