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

• ChemBase编号: 633446
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C18H30N4O3/c1-13-7-17(20-14(2)19-13)18(24)22-10-15(8-16(11-22)12-23)9-21(3)5-6-25-4/h7,15-16,23H,5-6,8-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: DYYWJIBYLHSISE-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.571391
• LogD (pH = 7.4): -2.0055254
• Log P: -0.20025057
• 摩尔折射率: 97.9533 cm^3
• 极化性: 37.298687 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.6
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7