1-[4-(3-{[(2,6-dimethylhept-5-en-1-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 605557
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCC(CCC=C(C)C)C)cccn1
• Canonical SMILES: CC(CNCc1cccnc1N1CCN(CC1)C(=O)C)CCC=C(C)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)7-5-8-18(3)15-22-16-20-9-6-10-23-21(20)25-13-11-24(12-14-25)19(4)26/h6-7,9-10,18,22H,5,8,11-16H2,1-4H3
• InChIKey: ZRXXNPFNEJXXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(2,6-dimethylhept-5-en-1-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(2,6-dimethylhept-5-en-1-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-2,6-dimethyl-5-hepten-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20147452
• LogD (pH = 7.4): 1.017342
• Log P: 2.9944549
• 摩尔折射率: 109.7593 cm^3
• 极化性: 41.80443 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8