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

• ChemBase编号: 375651
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cnc(N3CCCOCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCOCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)13-19(25)18-5-3-8-24(15-18)21(26)17-6-7-20(22-14-17)23-9-4-11-27-12-10-23/h6-7,14,16,18H,3-5,8-13,15H2,1-2H3
• InChIKey: DOTKVXWIUNLNOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919329
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5050914
• LogD (pH = 7.4): 2.5871327
• Log P: 2.5882938
• 摩尔折射率: 107.0104 cm^3
• 极化性: 40.343235 Å^3
• 极化表面积: 62.74 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: 1.18
• LOG S: -2.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5