{[3-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)phenyl]methyl}dimethylamine

• ChemBase编号: 635016
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(N1CCN(C2CN3CCC2CC3)CC1)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C21H32N4O/c1-22(2)15-17-4-3-5-19(14-17)21(26)25-12-10-24(11-13-25)20-16-23-8-6-18(20)7-9-23/h3-5,14,18,20H,6-13,15-16H2,1-2H3
• InChIKey: PNEJTAIDZRBXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)phenyl]methyl}dimethylamine
• IUPAC传统名: {[3-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)phenyl]methyl}dimethylamine
• 别名: (3-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]carbonyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.983538
• LogD (pH = 7.4): -1.4284717
• Log P: 1.4354036
• 摩尔折射率: 107.4929 cm^3
• 极化性: 41.33959 Å^3
• 极化表面积: 30.03 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: 0.23
• LOG S: -3.31
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4