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

• ChemBase编号: 844377
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C(=O)(N1CCCC1)CCN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCC(=O)N1CCCC1
• InChI: InChI=1S/C16H30N2O3/c1-14-13-17(11-6-16(14,20)7-12-21-2)10-5-15(19)18-8-3-4-9-18/h14,20H,3-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: ULZZTRJUZHRNAX-GDBMZVCRSA-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-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-oxo-3-(1-pyrrolidinyl)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.589127
• LogD (pH = 7.4): -2.0790732
• Log P: -0.31449142
• 摩尔折射率: 83.8679 cm^3
• 极化性: 32.7955 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: 0.23
• LOG S: -2.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6