methyl 3-[4-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase编号: 734554
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C16H28N4O3/c1-18(2)12-16(22)6-4-7-19(13-16)10-14-9-17-20(11-14)8-5-15(21)23-3/h9,11,22H,4-8,10,12-13H2,1-3H3
• InChIKey: HKMDDJBJIDSRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)pyrazol-1-yl]propanoate
• 别名: methyl 3-[4-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}methyl)-1H-pyrazol-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 14.041749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.527621
• LogD (pH = 7.4): -2.1618536
• Log P: -0.0787315
• 摩尔折射率: 100.4694 cm^3
• 极化性: 34.797527 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -0.28
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8