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

• ChemBase编号: 352074
• 分子式: C17H30N2O4
• 平均质量: 326.4311
• 单一同位素质量: 326.22055745
• SMILES: N1(C(=O)CN2CCOCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CN1CCOCC1
• InChI: InChI=1S/C17H30N2O4/c1-14-12-19(16(20)13-18-6-10-23-11-7-18)5-4-17(14,21)15-2-8-22-9-3-15/h14-15,21H,2-13H2,1H3/t14-,17+/m1/s1
• InChIKey: QKWAGBUTWMLMLW-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-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: (3R*,4R*)-3-methyl-1-(4-morpholinylacetyl)-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): -1.1550121
• LogD (pH = 7.4): -0.7748244
• Log P: -0.7669994
• 摩尔折射率: 88.0866 cm^3
• 极化性: 34.624676 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3