(3S,4S)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 848217
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2ccccc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-19-13-24(12-18(19)23-9-5-2-6-10-23)20(26)17-11-15(21-22-17)14-27-16-7-3-1-4-8-16/h1,3-4,7-8,11,18-19,25H,2,5-6,9-10,12-14H2,(H,21,22)/t18-,19-/m0/s1
• InChIKey: OOTQUMVKDQNZLZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.082908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8560125
• LogD (pH = 7.4): 0.902699
• Log P: 1.5749934
• 摩尔折射率: 103.0233 cm^3
• 极化性: 39.364487 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.08
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5