(4S)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 767068
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COc1c(nccc1OC)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H26N2O3/c1-15(2)11-18(9-7-16(15,3)19)10-12-14(21-5)13(20-4)6-8-17-12/h6,8,19H,7,9-11H2,1-5H3/t16-/m0/s1
• InChIKey: XXPGQTAVQPMHBB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23102723
• LogD (pH = 7.4): 0.94547796
• Log P: 1.0334109
• 摩尔折射率: 81.9698 cm^3
• 极化性: 32.45556 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.64
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4