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

• ChemBase编号: 397840
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2cnc(N3CCCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)12-18(24)17-6-5-11-23(14-17)20(25)16-7-8-19(21-13-16)22-9-3-4-10-22/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3
• InChIKey: JYFSQBAMYRVFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(pyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(pyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-{1-[(6-pyrrolidin-1-ylpyridin-3-yl)carbonyl]piperidin-3-yl}butan-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): 3.0652242
• LogD (pH = 7.4): 3.1514056
• Log P: 3.152632
• 摩尔折射率: 100.6115 cm^3
• 极化性: 37.79989 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: 1.92
• LOG S: -3.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5