1-{2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 559403
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(N(CC2OCCOC2)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N(CC1COCCO1)C
• InChI: InChI=1S/C15H24N4O3/c1-18(10-13-11-21-8-9-22-13)15-16-5-2-14(17-15)19-6-3-12(20)4-7-19/h2,5,12-13,20H,3-4,6-11H2,1H3
• InChIKey: SNCYHKMWQIYHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5154054
• LogD (pH = 7.4): 0.5291297
• Log P: 0.65141743
• 摩尔折射率: 85.3515 cm^3
• 极化性: 31.667906 Å^3
• 极化表面积: 70.95 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.59
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 4