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

• ChemBase编号: 578816
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)c(nn(c1C)C)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H32N4O3/c1-13-17(14(2)21(4)19-13)18(24)22-10-15(8-16(11-22)12-23)9-20(3)6-7-25-5/h15-16,23H,6-12H2,1-5H3/t15-,16+/m1/s1
• InChIKey: OPQHEFOKKMZDTH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(trimethylpyrazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8089688
• LogD (pH = 7.4): -2.3210444
• Log P: -0.5181312
• 摩尔折射率: 111.0897 cm^3
• 极化性: 37.652565 Å^3
• 极化表面积: 70.83 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: -1.75
• LOG S: -3.17
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7