2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 396015
• 分子式: C19H30N2O5
• 平均质量: 366.4519
• 单一同位素质量: 366.21547207
• SMILES: c1c(=O)c(coc1CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)OC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C19H30N2O5/c1-24-19-14-26-16(11-18(19)23)13-20-5-4-17(15(12-20)3-2-8-22)21-6-9-25-10-7-21/h11,14-15,17,22H,2-10,12-13H2,1H3/t15-,17+/m1/s1
• InChIKey: VGQBXXWJVUIISU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5133693
• LogD (pH = 7.4): -0.5342349
• Log P: 0.061179824
• 摩尔折射率: 101.8164 cm^3
• 极化性: 38.901615 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.16
• LOG S: -0.73
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 7