1-(3-methylpyridin-4-yl)-4-(2,2,6,6-tetramethylpiperidin-4-yl)-1,4-diazepane

• ChemBase编号: 439265
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H34N4/c1-16-15-21-8-7-18(16)24-10-6-9-23(11-12-24)17-13-19(2,3)22-20(4,5)14-17/h7-8,15,17,22H,6,9-14H2,1-5H3
• InChIKey: RCZMZUXJXYTPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-(2,2,6,6-tetramethylpiperidin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(2,2,6,6-tetramethylpiperidin-4-yl)-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-4-(2,2,6,6-tetramethylpiperidin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4339843
• LogD (pH = 7.4): -2.320462
• Log P: 2.3221796
• 摩尔折射率: 102.5568 cm^3
• 极化性: 39.735645 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.89
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 2