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

• ChemBase编号: 403096
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)c2cnc(N3CCCNCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCNCCC1)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)13-19(26)18-5-3-10-25(15-18)21(27)17-6-7-20(23-14-17)24-11-4-8-22-9-12-24/h6-7,14,16,18,22H,3-5,8-13,15H2,1-2H3
• InChIKey: DAMIGRXRKKHPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(1,4-diazepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(1,4-diazepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(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: 1
• LogD (pH = 5.5): -0.91316485
• LogD (pH = 7.4): 0.1298569
• Log P: 2.270866
• 摩尔折射率: 108.6913 cm^3
• 极化性: 41.16795 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.08
• LOG S: -2.84
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5