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

• ChemBase编号: 442196
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(CCOC)C)[nH]nc(c1)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H28N4O3/c1-12-6-15(18-17-12)16(22)20-9-13(7-14(10-20)11-21)8-19(2)4-5-23-3/h6,13-14,21H,4-5,7-11H2,1-3H3,(H,17,18)/t13-,14-/m1/s1
• InChIKey: MUHOPABNFJXCLQ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.936307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2115326
• LogD (pH = 7.4): -2.7248476
• Log P: -1.3542688
• 摩尔折射率: 90.6015 cm^3
• 极化性: 34.138847 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -2.68
• LOG S: -0.59
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7