3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-5-methyl-1H-indole

• ChemBase编号: 644418
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H31N3O/c1-15-4-5-21-20(10-15)18(11-22-21)14-23-8-6-19(7-9-23)24-12-16(2)25-17(3)13-24/h4-5,10-11,16-17,19,22H,6-9,12-14H2,1-3H3/t16-,17+
• InChIKey: NBQCKYVBFSGURM-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-5-methyl-1H-indole
• IUPAC传统名: 3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-5-methyl-1H-indole
• 别名: 3-({4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-5-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.234772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4880086
• LogD (pH = 7.4): 0.9953394
• Log P: 3.1682818
• 摩尔折射率: 104.0916 cm^3
• 极化性: 41.7419 Å^3
• 极化表面积: 31.5 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.29
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3