(4S)-1-[(2,6-dimethoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 517067
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: c1(CN2CC([C@](CC2)(O)C)(C)C)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CC[C@](C(C1)(C)C)(C)O)OC
• InChI: InChI=1S/C17H27NO3/c1-16(2)12-18(10-9-17(16,3)19)11-13-14(20-4)7-6-8-15(13)21-5/h6-8,19H,9-12H2,1-5H3/t17-/m0/s1
• InChIKey: SLOHNFLKCGNWID-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(2,6-dimethoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(2,6-dimethoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-(2,6-dimethoxybenzyl)-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24315768
• LogD (pH = 7.4): 1.5137997
• Log P: 2.1696115
• 摩尔折射率: 84.6489 cm^3
• 极化性: 33.35016 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.2
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4