3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 726269
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCN2C[C@H]([C@](CC2)(O)C)C)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C19H28N2O2/c1-15-14-20(13-10-19(15,2)23)12-9-18(22)21-11-5-7-16-6-3-4-8-17(16)21/h3-4,6,8,15,23H,5,7,9-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: CPPOBQGYROBEMC-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4S*)-1-[3-(3,4-dihydro-1(2H)-quinolinyl)-3-oxopropyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• 摩尔折射率: 92.8548 cm^3
• 极化性: 36.15184 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.71807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5196228
• LogD (pH = 7.4): -0.025080195
• Log P: 1.7659504

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.97