1-(2,6-dimethylhept-5-en-1-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 571321
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(Cc2ncccc2C)CCN(CC(CCC=C(C)C)C)CC1
• Canonical SMILES: CC(CN1CCN(CC1)Cc1ncccc1C)CCC=C(C)C
• InChI: InChI=1S/C20H33N3/c1-17(2)7-5-8-18(3)15-22-11-13-23(14-12-22)16-20-19(4)9-6-10-21-20/h6-7,9-10,18H,5,8,11-16H2,1-4H3
• InChIKey: CZQXSKMWNRXKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylhept-5-en-1-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylhept-5-en-1-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(2,6-dimethyl-5-hepten-1-yl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8549282
• LogD (pH = 7.4): 2.520537
• Log P: 4.0430007
• 摩尔折射率: 100.5597 cm^3
• 极化性: 39.12207 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.21
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7