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

• ChemBase编号: 757573
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: c1(n(c2c(c1)cc(cc2)F)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)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C21H30FN3O/c1-15-12-25(13-16(2)26-15)19-6-8-24(9-7-19)14-20-11-17-10-18(22)4-5-21(17)23(20)3/h4-5,10-11,15-16,19H,6-9,12-14H2,1-3H3/t15-,16+
• InChIKey: HHAPPPBQAVYSCN-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3625045
• LogD (pH = 7.4): 1.2647946
• Log P: 2.9412394
• 摩尔折射率: 104.041 cm^3
• 极化性: 41.33169 Å^3
• 极化表面积: 20.64 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: 0
• Log P: 3.14
• LOG S: -3.5
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 3