3-methyl-1-{1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 498847
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)c2cnc(N3CCN(CC3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)13-19(26)18-5-4-8-25(15-18)21(27)17-6-7-20(22-14-17)24-11-9-23(3)10-12-24/h6-7,14,16,18H,4-5,8-13,15H2,1-3H3
• InChIKey: MRNVBTCMUTWDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[6-(4-methylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-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): 0.68194425
• LogD (pH = 7.4): 2.28648
• Log P: 2.593954
• 摩尔折射率: 109.1206 cm^3
• 极化性: 41.167908 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5