3-[(3R,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 818028
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: [C@H]1([C@@H](CN(Cc2oc(cc2)CO)CC1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C18H30N2O4/c21-9-1-2-15-12-19(13-16-3-4-17(14-22)24-16)6-5-18(15)20-7-10-23-11-8-20/h3-4,15,18,21-22H,1-2,5-14H2/t15-,18+/m1/s1
• InChIKey: WIUGRVAIKCNVDE-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-morpholin-4-ylpiperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.725639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0637617
• LogD (pH = 7.4): -1.6775534
• Log P: -0.13237147
• 摩尔折射率: 93.7577 cm^3
• 极化性: 36.507496 Å^3
• 极化表面积: 69.31 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: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: 0.01
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 7