(3R,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 725839
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c1-14-16-11-15(25-2)3-4-17(16)21-18(14)12-22-6-5-19(20(24)13-22)23-7-9-26-10-8-23/h3-4,11,19-21,24H,5-10,12-13H2,1-2H3/t19-,20-/m1/s1
• InChIKey: RTBDRGFKMPQUQQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.222388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9656976
• LogD (pH = 7.4): 0.24982382
• Log P: 1.4071668
• 摩尔折射率: 102.6918 cm^3
• 极化性: 41.134983 Å^3
• 极化表面积: 60.96 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -1.47
• 极化表面积: 60.96 Å^2
• 可自由旋转的化学键: 3