1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 838567
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N2O4/c26-20-13-25(10-9-18(20)15-5-7-21-22(11-15)29-14-28-21)23(27)8-6-16-12-24-19-4-2-1-3-17(16)19/h1-5,7,11-12,18,20,24,26H,6,8-10,13-14H2/t18-,20+/m0/s1
• InChIKey: GBSTXYRWGMOORV-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(1H-indol-3-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.459709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6922069
• LogD (pH = 7.4): 2.692207
• Log P: 2.692207
• 摩尔折射率: 108.5057 cm^3
• 极化性: 43.413826 Å^3
• 极化表面积: 74.79 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: 2.31
• LOG S: -4.03
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 4