(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 703080
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H28N4O3/c23-12-5-8-21(9-6-12)15-7-10-22(11-16(15)24)18(25)17-13-3-1-2-4-14(13)19-20-17/h12,15-16,23-24H,1-11H2,(H,19,20)/t15-,16-/m1/s1
• InChIKey: HQDDRAUDYATBJM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 13.741859
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0903113
• LogD (pH = 7.4): -1.3501654
• Log P: -0.16780853
• 摩尔折射率: 96.0314 cm^3
• 极化性: 36.227886 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.2
• LOG S: -2.03
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 2