3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 411507
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C17H22N2O4/c1-10-16(13-7-12(21)3-4-14(13)18(10)2)17(23)19-6-5-11(9-20)15(22)8-19/h3-4,7,11,15,20-22H,5-6,8-9H2,1-2H3/t11-,15-/m1/s1
• InChIKey: HOZLAPYPGZXYAC-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylindol-5-ol
• 别名: 3-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499598
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23494244
• LogD (pH = 7.4): 0.23156813
• Log P: 0.23498577
• 摩尔折射率: 87.8486 cm^3
• 极化性: 34.06148 Å^3
• 极化表面积: 85.93 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: 4
• 质子供体: 3
• Log P: -0.9
• LOG S: -1.48
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 2