(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 820779
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C23H32N2O3/c1-15-6-5-7-19-17(3)21(24(4)20(15)19)22(26)25-11-10-23(27,16(2)14-25)18-8-12-28-13-9-18/h5-7,16,18,27H,8-14H2,1-4H3/t16-,23+/m1/s1
• InChIKey: OTZNITCBFPDPIA-MWTRTKDXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,3,7-trimethylindole-2-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6834588
• LogD (pH = 7.4): 2.6834588
• Log P: 2.6834588
• 摩尔折射率: 112.1967 cm^3
• 极化性: 43.772133 Å^3
• 极化表面积: 54.7 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.54
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2