1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 421515
• 分子式: C17H32N2O4
• 平均质量: 328.44698
• 单一同位素质量: 328.23620751
• SMILES: N1(C(=O)CN(CCOC)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COCCN(CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C17H32N2O4/c1-14-12-19(16(20)13-18(2)8-11-22-3)7-6-17(14,21)15-4-9-23-10-5-15/h14-15,21H,4-13H2,1-3H3/t14-,17+/m1/s1
• InChIKey: BNBPRYRLIQFULW-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: (3R*,4R*)-1-[N-(2-methoxyethyl)-N-methylglycyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3071306
• LogD (pH = 7.4): -0.81182
• Log P: -0.5954745
• 摩尔折射率: 90.0556 cm^3
• 极化性: 35.344315 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.57
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6