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

• ChemBase编号: 723084
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCN2C[C@H]([C@@](CC2)(CCOC)O)C)c2c(CCC1)cccc2
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C21H32N2O3/c1-17-16-22(14-10-21(17,25)11-15-26-2)13-9-20(24)23-12-5-7-18-6-3-4-8-19(18)23/h3-4,6,8,17,25H,5,7,9-16H2,1-2H3/t17-,21-/m1/s1
• InChIKey: DTLCVTHNSKJYKZ-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-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,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8162733
• LogD (pH = 7.4): -0.2611892
• Log P: 1.4221268
• 摩尔折射率: 104.0151 cm^3
• 极化性: 40.525078 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6