(3S,4R)-4-(hydroxymethyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 727478
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC[C@@H]([C@@H](C1)O)CO)C
• InChI: InChI=1S/C14H23N3O3/c1-3-5-17-7-12(10(2)15-17)14(20)16-6-4-11(9-18)13(19)8-16/h7,11,13,18-19H,3-6,8-9H2,1-2H3/t11-,13-/m1/s1
• InChIKey: GVDVSFZOQPDOTR-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5450216
• LogD (pH = 7.4): -0.54488945
• Log P: -0.5448877
• 摩尔折射率: 87.5023 cm^3
• 极化性: 28.79474 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.66
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4