(4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 861494
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(c(ncc(c1OC)C)CN1CC([C@](CC1)(O)C)(C)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H28N2O2/c1-12-9-18-14(13(2)15(12)21-6)10-19-8-7-17(5,20)16(3,4)11-19/h9,20H,7-8,10-11H2,1-6H3/t17-/m0/s1
• InChIKey: YMNACQHSHIOTON-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32746288
• LogD (pH = 7.4): 1.8555694
• Log P: 2.217925
• 摩尔折射率: 85.589 cm^3
• 极化性: 33.464924 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 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: -2.19
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3