N,N-dimethyl-5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 714477
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(N(C)C)ccc(CN2CCN(CC2)CCOc2ccccc2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-22(2)20-9-8-18(16-21-20)17-24-12-10-23(11-13-24)14-15-25-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: HEURCYICJWNZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46526515
• LogD (pH = 7.4): 2.2882397
• Log P: 2.8906407
• 摩尔折射率: 103.7882 cm^3
• 极化性: 39.753754 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.32
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7