N-(1,4-dioxan-2-ylmethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 516450
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCC2OCCOC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCC1COCCO1
• InChI: InChI=1S/C18H30N4O2/c1-3-4-17-20-14(2)11-18(21-17)22-7-5-15(6-8-22)19-12-16-13-23-9-10-24-16/h11,15-16,19H,3-10,12-13H2,1-2H3
• InChIKey: VBVDOFGJPVSKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6544142
• LogD (pH = 7.4): -0.45318958
• Log P: 1.9286994
• 摩尔折射率: 95.8528 cm^3
• 极化性: 36.758152 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.8
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6