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

• ChemBase编号: 714721
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cn1c(CN2CC[C@]([C@@H](C2)C)(C)O)cc2c1cccc2
• InChI: InChI=1S/C17H24N2O/c1-13-11-19(9-8-17(13,2)20)12-15-10-14-6-4-5-7-16(14)18(15)3/h4-7,10,13,20H,8-9,11-12H2,1-3H3/t13-,17+/m1/s1
• InChIKey: CVAPIJMAJPZUSZ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[(1-methylindol-2-yl)methyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-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): -0.92272913
• LogD (pH = 7.4): 0.7069057
• Log P: 2.2350416
• 摩尔折射率: 83.2403 cm^3
• 极化性: 33.50009 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: 2.26
• LOG S: -2.11
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 2