(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 526415
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H23N3O4/c24-16-10-23(20(25)19-14-3-1-2-4-15(14)21-22-19)8-7-13(16)12-5-6-17-18(9-12)27-11-26-17/h5-6,9,13,16,24H,1-4,7-8,10-11H2,(H,21,22)/t13-,16+/m0/s1
• InChIKey: QGTGIJNKMPHTFA-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.83536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0750892
• LogD (pH = 7.4): 2.075093
• Log P: 2.0750933
• 摩尔折射率: 99.5959 cm^3
• 极化性: 37.663685 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 2