3-methyl-1-(1-{6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 771829
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)c2cnc(N3CCN(CC3)CC=C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: C=CCN1CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H34N4O2/c1-4-9-25-11-13-26(14-12-25)22-8-7-19(16-24-22)23(29)27-10-5-6-20(17-27)21(28)15-18(2)3/h4,7-8,16,18,20H,1,5-6,9-15,17H2,2-3H3
• InChIKey: SEIRRCRBWGRWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• 别名: 1-(1-{[6-(4-allylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919333
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7415804
• LogD (pH = 7.4): 3.1577525
• Log P: 3.325204
• 摩尔折射率: 118.2833 cm^3
• 极化性: 44.607952 Å^3
• 极化表面积: 56.75 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: 2.07
• LOG S: -3.87
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7