(3-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}propyl)dimethylamine

• ChemBase编号: 653898
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: N1(Cc2ncc(cc2)CC)CCN(CC1)CCCN(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)CCCN(C)C
• InChI: InChI=1S/C17H30N4/c1-4-16-6-7-17(18-14-16)15-21-12-10-20(11-13-21)9-5-8-19(2)3/h6-7,14H,4-5,8-13,15H2,1-3H3
• InChIKey: HRJQJOUPSLRFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}propyl)dimethylamine
• 别名: (3-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1195579
• LogD (pH = 7.4): -0.72771645
• Log P: 1.662156
• 摩尔折射率: 90.4984 cm^3
• 极化性: 35.335426 Å^3
• 极化表面积: 22.61 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: 0.79
• LOG S: 0.32
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7