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

• ChemBase编号: 388916
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cn1c(CN2CC[C@](C(C2)(C)C)(C)O)cc2c1cccc2
• InChI: InChI=1S/C18H26N2O/c1-17(2)13-20(10-9-18(17,3)21)12-15-11-14-7-5-6-8-16(14)19(15)4/h5-8,11,21H,9-10,12-13H2,1-4H3/t18-/m0/s1
• InChIKey: GBBOHUQMCNFZAX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[(1-methylindol-2-yl)methyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505548
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.34990716
• LogD (pH = 7.4): 1.3308452
• Log P: 2.7273932
• 摩尔折射率: 87.5832 cm^3
• 极化性: 35.346962 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: 2.81
• LOG S: -2.68
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 2