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

• ChemBase编号: 741581
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)c2cnc(N3CC(N(CC3)C)(C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCN(C(C1)(C)C)C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)13-20(28)19-7-6-10-26(15-19)22(29)18-8-9-21(24-14-18)27-12-11-25(5)23(3,4)16-27/h8-9,14,17,19H,6-7,10-13,15-16H2,1-5H3
• InChIKey: BHTWQSPJLJEGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(3,3,4-trimethylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(3,3,4-trimethylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[6-(3,3,4-trimethylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 19.919338
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84893745
• LogD (pH = 7.4): 2.6139424
• Log P: 3.2911057
• 摩尔折射率: 118.1776 cm^3
• 极化性: 44.84946 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: 2.34
• LOG S: -4.12
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5