1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 397155
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H28N4O/c26-21(16-25-10-7-17-3-1-2-4-19(17)25)24-13-11-23(12-14-24)20-15-22-8-5-18(20)6-9-22/h1-4,7,10,18,20H,5-6,8-9,11-16H2
• InChIKey: JJEDRMUHQGQYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-(indol-1-yl)ethanone
• 别名: 1-{2-[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1416783
• LogD (pH = 7.4): -0.29957926
• Log P: 1.6368452
• 摩尔折射率: 103.7618 cm^3
• 极化性: 41.57531 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.46
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3