(3R,4S)-3,4-dimethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-4-ol

• ChemBase编号: 444214
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O2/c1-12-11-19(8-7-17(12,2)21)16(20)14-9-13-5-3-4-6-15(13)18-10-14/h9-10,12,21H,3-8,11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: YNAMCRRDQVRGPU-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4149121
• LogD (pH = 7.4): 1.4571279
• Log P: 1.4576958
• 摩尔折射率: 82.6102 cm^3
• 极化性: 31.529308 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.62
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1