(3R,4S)-1-[(1,5-dimethyl-1H-indol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 682527
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C18H26N2O/c1-13-5-6-17-15(9-13)10-16(19(17)4)12-20-8-7-18(3,21)14(2)11-20/h5-6,9-10,14,21H,7-8,11-12H2,1-4H3/t14-,18+/m1/s1
• InChIKey: QSSNMOVDRUPRNH-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(1,5-dimethyl-1H-indol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(1,5-dimethylindol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(1,5-dimethyl-1H-indol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4228883
• LogD (pH = 7.4): 1.1961318
• Log P: 2.748463
• 摩尔折射率: 88.2815 cm^3
• 极化性: 35.26479 Å^3
• 极化表面积: 28.4 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: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.6
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 2