2-methyl-3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 623081
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(c1c(nccc1)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C22H32N4O2/c1-17-20(7-4-10-23-17)22(28)25-14-8-19(9-15-25)26-13-5-6-18(16-26)21(27)24-11-2-3-12-24/h4,7,10,18-19H,2-3,5-6,8-9,11-16H2,1H3
• InChIKey: JQQXUYGCYVPQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• 别名: 1'-[(2-methylpyridin-3-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.925833
• LogD (pH = 7.4): -1.5638855
• Log P: 0.4869672
• 摩尔折射率: 110.2 cm^3
• 极化性: 42.204254 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3