1-methyl-4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane

• ChemBase编号: 625899
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(N2CCC(N3CCN(CCC3)C)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCCN(CC1)C
• InChI: InChI=1S/C18H31N5/c1-3-5-16-14-19-15-20-18(16)23-10-6-17(7-11-23)22-9-4-8-21(2)12-13-22/h14-15,17H,3-13H2,1-2H3
• InChIKey: NWQBQGKZWPWNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane
• 别名: 1-methyl-4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7043582
• LogD (pH = 7.4): -0.18357158
• Log P: 2.088681
• 摩尔折射率: 98.0742 cm^3
• 极化性: 36.980854 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.21
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4