N-methyl-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 668089
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)c2c(nccc2)NC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CNc1ncccc1C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C16H24N4O/c1-12-6-3-4-9-20(12)13-10-19(11-13)16(21)14-7-5-8-18-15(14)17-2/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3,(H,17,18)
• InChIKey: UULWWSXCJBQKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.859844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41886935
• LogD (pH = 7.4): 1.4317176
• Log P: 1.9446293
• 摩尔折射率: 85.5613 cm^3
• 极化性: 31.88815 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3