2-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 695547
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2ccc(cc2)CCN)CC1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H28N4/c1-16-13-20(14-17(2)22-16)24-11-9-23(10-12-24)15-19-5-3-18(4-6-19)7-8-21/h3-6,13-14H,7-12,15,21H2,1-2H3
• InChIKey: LRPCBIZQHXOTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.185592
• LogD (pH = 7.4): -2.4282334
• Log P: 2.11238
• 摩尔折射率: 101.4038 cm^3
• 极化性: 38.863113 Å^3
• 极化表面积: 45.39 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.67
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 5