(3R,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 498188
• 分子式: C13H22N2OS
• 平均质量: 254.39158
• 单一同位素质量: 254.14528433
• SMILES: n1c(csc1CC)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCc1scc(n1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C13H22N2OS/c1-4-12-14-11(9-17-12)8-15-6-5-13(3,16)10(2)7-15/h9-10,16H,4-8H2,1-3H3/t10-,13+/m1/s1
• InChIKey: IZUURPMKONFJQL-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31309104
• LogD (pH = 7.4): 1.2684047
• Log P: 1.5564677
• 摩尔折射率: 71.1334 cm^3
• 极化性: 27.851711 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.21
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3