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

• ChemBase编号: 735077
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)c2cnc(N3CCCCCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCCCCC1)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)14-20(26)19-8-7-13-25(16-19)22(27)18-9-10-21(23-15-18)24-11-5-3-4-6-12-24/h9-10,15,17,19H,3-8,11-14,16H2,1-2H3
• InChIKey: NGVQMBHRNRZFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-{1-[(6-azepan-1-ylpyridin-3-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919302
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9543588
• LogD (pH = 7.4): 4.040543
• Log P: 4.041769
• 摩尔折射率: 109.8135 cm^3
• 极化性: 41.480984 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5