1-{1-[6-(4-ethyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 618263
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)c2cnc(N3CCN(CCC3)CC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CCN1CCCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H36N4O2/c1-4-25-10-6-12-26(14-13-25)22-9-8-19(16-24-22)23(29)27-11-5-7-20(17-27)21(28)15-18(2)3/h8-9,16,18,20H,4-7,10-15,17H2,1-3H3
• InChIKey: GKVPFXJJXRHYEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919317
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.011057406
• LogD (pH = 7.4): 1.7029074
• Log P: 3.0107217
• 摩尔折射率: 118.7346 cm^3
• 极化性: 44.849514 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.96
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6