[(3R,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 786384
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(N2C[C@H](C[C@H](C2)CO)CN(CCOC)C)nc(cc(n1)C)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H30N4O2/c1-13-7-14(2)19-17(18-13)21-10-15(8-16(11-21)12-22)9-20(3)5-6-23-4/h7,15-16,22H,5-6,8-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: KUCCRWBHZNOCRI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3R*,5R*)-1-(4,6-dimethyl-2-pyrimidinyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8910089
• LogD (pH = 7.4): -1.3498486
• Log P: 0.5511447
• 摩尔折射率: 93.7952 cm^3
• 极化性: 35.575302 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.99
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7