(3R,4R)-4-(hydroxymethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-ol

• ChemBase编号: 785852
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O4/c1-24-13-4-2-3-11(7-13)16-14(8-18-19-16)17(23)20-6-5-12(10-21)15(22)9-20/h2-4,7-8,12,15,21-22H,5-6,9-10H2,1H3,(H,18,19)/t12-,15+/m1/s1
• InChIKey: DDCKIQJBKGYKKM-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.608959
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19611315
• LogD (pH = 7.4): 0.19587347
• Log P: 0.19614011
• 摩尔折射率: 89.6496 cm^3
• 极化性: 35.0127 Å^3
• 极化表面积: 98.68 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: 5
• 质子供体: 3
• Log P: -1.06
• LOG S: -2.02
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 4