(3R,4S)-3,4-dimethyl-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 438506
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(nc(sc1)CCC)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H22N2O2S/c1-4-5-12-15-11(9-19-12)13(17)16-7-6-14(3,18)10(2)8-16/h9-10,18H,4-8H2,1-3H3/t10-,14+/m1/s1
• InChIKey: LWJPTTLXXJWRQB-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6620082
• LogD (pH = 7.4): 1.6620103
• Log P: 1.6620104
• 摩尔折射率: 76.2137 cm^3
• 极化性: 29.210701 Å^3
• 极化表面积: 53.43 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: 0.97
• LOG S: -2.09
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3