(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 503227
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c([nH]c2c1cccc2)C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H29N3O2/c1-14-17(16-4-2-3-5-18(16)21-14)12-22-9-8-19(20(25)13-22)23-10-6-15(24)7-11-23/h2-5,15,19-21,24-25H,6-13H2,1H3/t19-,20-/m1/s1
• InChIKey: XRROYXIGXHHFIO-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(2-methyl-1H-indol-3-yl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.173683
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.0736957
• LogD (pH = 7.4): -1.4511828
• Log P: 0.86753696
• 摩尔折射率: 101.1094 cm^3
• 极化性: 40.40278 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.94
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3