2-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 533493
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(N2CCC(NCC3OCCOC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCC1COCCO1
• InChI: InChI=1S/C21H28N4O3/c1-15-12-20(24-21(23-15)18-4-2-3-5-19(18)26)25-8-6-16(7-9-25)22-13-17-14-27-10-11-28-17/h2-5,12,16-17,22,26H,6-11,13-14H2,1H3
• InChIKey: WSXPRMGIUCPWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.345845
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8405066
• LogD (pH = 7.4): 0.76977205
• Log P: 0.9689487
• 摩尔折射率: 119.3925 cm^3
• 极化性: 42.1889 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.24
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 5