(3S,4S)-4-[(dimethylamino)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 713642
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@H](CN(C)C)CC2)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)CN(C)C
• InChI: InChI=1S/C16H28N4O2/c1-5-7-20-12(2)14(9-17-20)16(22)19-8-6-13(10-18(3)4)15(21)11-19/h9,13,15,21H,5-8,10-11H2,1-4H3/t13-,15+/m0/s1
• InChIKey: OVLVGGGBXSRFSM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(dimethylamino)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(dimethylamino)methyl]-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-[(dimethylamino)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.518058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0191138
• LogD (pH = 7.4): -1.478783
• Log P: 0.23204997
• 摩尔折射率: 99.7873 cm^3
• 极化性: 33.344067 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5